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PUBCHEM-ZINC04822263

 MMsINC code: MMs03175118
Type: Neutral
Formula: C8H9N5O2
SMILES:   OC(=O)CCn1c2ncnc(N)c2nc1
InChI:   InChI=1/C8H9N5O2/c9-7-6-8(11-3-10-7)13(4-12-6)2-1-5(14)15/h3-4H,1-2H2,(H,14,15)(H2,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.193 g/mol  logS: -1.27585  SlogP: 0.1496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561875  Sterimol/B1: 2.55887  Sterimol/B2: 2.6886  Sterimol/B3: 3.19638
  Sterimol/B4: 6.49721  Sterimol/L: 13.3402 
 
 Surface and Volume Properties
  Accessible surface: 394.227  Positive charged surface: 291.002  Negative charged surface: 103.225  Volume: 178.125
  Hydrophobic surface: 139.864  Hydrophilic surface: 254.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03175119
PUBCHEM-ZINC04822263