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CHEMSTAR-ZINC04150955

 MMsINC code: MMs01109110
Type: Neutral
Formula: C9H7N7O
SMILES:   O=C/1Nc2c(cccc2)\C\1=N\Nc1[nH]nnn1
InChI:   InChI=1/C9H7N7O/c17-8-7(11-12-9-13-15-16-14-9)5-3-1-2-4-6(5)10-8/h1-4H,(H,10,11,17)(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=91.7672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.203 g/mol  logS: -2.20896  SlogP: -0.032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00153169  Sterimol/B1: 2.097  Sterimol/B2: 2.15995  Sterimol/B3: 2.55465
  Sterimol/B4: 7.4658  Sterimol/L: 13.1484 
 
 Surface and Volume Properties
  Accessible surface: 411.443  Positive charged surface: 194.765  Negative charged surface: 181.935  Volume: 189.875
  Hydrophobic surface: 193.454  Hydrophilic surface: 217.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs01109111
CHEMSTAR-ZINC04150955