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PUBCHEM-ZINC06228161

 MMsINC code: MMs03623167
Type: Neutral
Formula: C13H11N3O2
SMILES:   O=C1NC(=O)NC=C1\N=C/C=C\c1ccccc1
InChI:   InChI=1/C13H11N3O2/c17-12-11(9-15-13(18)16-12)14-8-4-7-10-5-2-1-3-6-10/h1-9H,(H2,15,16,17,18)/b7-4-,14-8-

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Potential Energy
Epot(MMFF94)=63.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.25 g/mol  logS: -2.87964  SlogP: 1.4514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705105  Sterimol/B1: 3.37367  Sterimol/B2: 3.41614  Sterimol/B3: 3.91684
  Sterimol/B4: 4.45323  Sterimol/L: 14.8437 
 
 Surface and Volume Properties
  Accessible surface: 450.839  Positive charged surface: 243.556  Negative charged surface: 207.283  Volume: 223.5
  Hydrophobic surface: 271.731  Hydrophilic surface: 179.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.