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PUBCHEM-ZINC06071896

 MMsINC code: MMs03524757
Type: Neutral
Formula: C11H11N3O2
SMILES:   o1ccnc1NC(=O)Nc1ccccc1C
InChI:   InChI=1/C11H11N3O2/c1-8-4-2-3-5-9(8)13-10(15)14-11-12-6-7-16-11/h2-7H,1H3,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=27.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.228 g/mol  logS: -2.82879  SlogP: 2.62702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160532  Sterimol/B1: 1.969  Sterimol/B2: 2.27505  Sterimol/B3: 2.71701
  Sterimol/B4: 6.79442  Sterimol/L: 14.1997 
 
 Surface and Volume Properties
  Accessible surface: 429.639  Positive charged surface: 263.863  Negative charged surface: 165.776  Volume: 201.875
  Hydrophobic surface: 330.022  Hydrophilic surface: 99.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.