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NCID-ZINC05385243

 MMsINC code: MMs02457238
Type: Neutral
Formula: C13H17N6O7P
SMILES:   P(OCC1OC(n2c3ncnc4N(N=C(N)c(c34)c2)C)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C13H17N6O7P/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9(21)8(20)6(26-13)3-25-27(22,23)24/h2,4,6,8-9,13,20-21H,3H2,1H3,(H2,14,17)(H2,22,23,24)/t6-,8+,9+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.288 g/mol  logS: -1.67026  SlogP: -2.7448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868044  Sterimol/B1: 3.76184  Sterimol/B2: 4.32659  Sterimol/B3: 4.38646
  Sterimol/B4: 5.68733  Sterimol/L: 16.9893 
 
 Surface and Volume Properties
  Accessible surface: 613.04  Positive charged surface: 439.367  Negative charged surface: 168.753  Volume: 316.25
  Hydrophobic surface: 221.567  Hydrophilic surface: 391.473
 
 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


MMs02457239
NCID-ZINC05385243