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NCID-ZINC01565415

 MMsINC code: MMs02226964
Type: Neutral
Formula: C15H18N5O8P
SMILES:   P(OCC1OC(n2c3ncnc(NCc4occc4)c3nc2)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C15H18N5O8P/c21-11-9(5-27-29(23,24)25)28-15(12(11)22)20-7-19-10-13(17-6-18-14(10)20)16-4-8-2-1-3-26-8/h1-3,6-7,9,11-12,15,21-22H,4-5H2,(H,16,17,18)(H2,23,24,25)/t9-,11+,12+,15-/m1/s1

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Potential Energy
Epot(MMFF94)=23.4278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.31 g/mol  logS: -2.34531  SlogP: -0.9484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558305  Sterimol/B1: 2.91311  Sterimol/B2: 3.6918  Sterimol/B3: 5.01688
  Sterimol/B4: 6.83658  Sterimol/L: 19.6339 
 
 Surface and Volume Properties
  Accessible surface: 675.149  Positive charged surface: 441.83  Negative charged surface: 233.319  Volume: 344.5
  Hydrophobic surface: 332.445  Hydrophilic surface: 342.704
 
 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


MMs02226965
NCID-ZINC01565415