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NCID-ZINC05439581

 MMsINC code: MMs02462910
Type: Neutral
Formula: C15H22N5O7P
SMILES:   P(OCC1OC(n2c3ncnc(NCC=C(C)C)c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11+,12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.343 g/mol  logS: -1.98287  SlogP: -1.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447431  Sterimol/B1: 2.40534  Sterimol/B2: 4.91977  Sterimol/B3: 5.15701
  Sterimol/B4: 6.04098  Sterimol/L: 20.0727 
 
 Surface and Volume Properties
  Accessible surface: 689.991  Positive charged surface: 484.08  Negative charged surface: 205.911  Volume: 348.125
  Hydrophobic surface: 331.299  Hydrophilic surface: 358.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02462911
NCID-ZINC05439581