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PUBCHEM-ZINC06277173

 MMsINC code: MMs03653996
Type: Neutral
Formula: C7H8N6O2
SMILES:   OC(=O)C(n1c2ncnc(N)c2nc1)N
InChI:   InChI=1/C7H8N6O2/c8-4-3-6(11-1-10-4)13(2-12-3)5(9)7(14)15/h1-2,5H,9H2,(H,14,15)(H2,8,10,11)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.181 g/mol  logS: -0.96602  SlogP: -0.9541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977563  Sterimol/B1: 2.26245  Sterimol/B2: 2.50585  Sterimol/B3: 3.81589
  Sterimol/B4: 5.93547  Sterimol/L: 11.1623 
 
 Surface and Volume Properties
  Accessible surface: 375.789  Positive charged surface: 272.779  Negative charged surface: 103.01  Volume: 170.75
  Hydrophobic surface: 82.3166  Hydrophilic surface: 293.4724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03653997
PUBCHEM-ZINC06277173