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PUBCHEM-ZINC03869876

MMsINC code: MMs03079002

Type: Neutral
Formula: C10H13N4O7P
SMILES:   P(OCC1OC(n2c3NC=NC(=O)c3nc2)CC1O)(O)(O)=O
InChI:   InChI=1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=16.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.209 g/mol  logS: -0.80662  SlogP: -1.7399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681129  Sterimol/B1: 2.83303  Sterimol/B2: 3.88148  Sterimol/B3: 4.70945
  Sterimol/B4: 5.10765  Sterimol/L: 14.88 
 
 Surface and Volume Properties
  Accessible surface: 508.45  Positive charged surface: 315.076  Negative charged surface: 193.374  Volume: 252.625
  Hydrophobic surface: 163.402  Hydrophilic surface: 345.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03079003
PUBCHEM-ZINC03869876