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PUBCHEM-ZINC03650515

 MMsINC code: MMs03033879
Type: Neutral
Formula: C10H13N5O4
SMILES:   O1CC(O)(CO)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O4/c11-7-5-8(13-3-12-7)15(4-14-5)9-6(17)10(18,1-16)2-19-9/h3-4,6,9,16-18H,1-2H2,(H2,11,12,13)/t6-,9+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.245 g/mol  logS: -0.96268  SlogP: -1.8829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698533  Sterimol/B1: 2.54024  Sterimol/B2: 3.18506  Sterimol/B3: 3.37797
  Sterimol/B4: 6.05617  Sterimol/L: 14.5478 
 
 Surface and Volume Properties
  Accessible surface: 448.039  Positive charged surface: 357.21  Negative charged surface: 90.8283  Volume: 223.875
  Hydrophobic surface: 170.397  Hydrophilic surface: 277.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03033880
PUBCHEM-ZINC03650515