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ENAMINE-ZINC00136359

 MMsINC code: MMs01225121
Type: Neutral
Formula: C14H13N3O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1ccc(N)cc1
InChI:   InChI=1/C14H13N3O2/c15-12-6-4-11(5-7-12)14(19)17-16-9-10-2-1-3-13(18)8-10/h1-9,18H,15H2,(H,17,19)/b16-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.89708  SlogP: 1.7383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000967897  Sterimol/B1: 2.16572  Sterimol/B2: 2.17553  Sterimol/B3: 2.5311
  Sterimol/B4: 5.34356  Sterimol/L: 17.277 
 
 Surface and Volume Properties
  Accessible surface: 499.598  Positive charged surface: 294.82  Negative charged surface: 204.778  Volume: 243.875
  Hydrophobic surface: 313.009  Hydrophilic surface: 186.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.