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ASINEX-ZINC00812774

 MMsINC code: MMs00176245
Type: Neutral
Formula: C9H9N3O2
SMILES:   OC(=O)c1[nH]nc(c1)-c1n(ccc1)C
InChI:   InChI=1/C9H9N3O2/c1-12-4-2-3-8(12)6-5-7(9(13)14)11-10-6/h2-5H,1H3,(H,10,11)(H,13,14)

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Potential Energy
Epot(MMFF94)=18.5838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.19 g/mol  logS: -0.64445  SlogP: 1.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0091043  Sterimol/B1: 2.10355  Sterimol/B2: 2.16891  Sterimol/B3: 2.49558
  Sterimol/B4: 6.09046  Sterimol/L: 12.8031 
 
 Surface and Volume Properties
  Accessible surface: 381.071  Positive charged surface: 224.39  Negative charged surface: 156.681  Volume: 173.25
  Hydrophobic surface: 192.199  Hydrophilic surface: 188.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00176246
ASINEX-ZINC00812774