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ENAMINE-ZINC05173722

 MMsINC code: MMs01595017
Type: Neutral
Formula: C14H13N3O
SMILES:   O=C(C)c1ccc(N=Nc2ccc(N)cc2)cc1
InChI:   InChI=1/C14H13N3O/c1-10(18)11-2-6-13(7-3-11)16-17-14-8-4-12(15)5-9-14/h2-9H,15H2,1H3/b17-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.278 g/mol  logS: -3.31083  SlogP: 3.8868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00273647  Sterimol/B1: 2.37501  Sterimol/B2: 2.37509  Sterimol/B3: 2.86111
  Sterimol/B4: 5.25733  Sterimol/L: 16.9914 
 
 Surface and Volume Properties
  Accessible surface: 483.352  Positive charged surface: 268.89  Negative charged surface: 214.462  Volume: 236
  Hydrophobic surface: 383.396  Hydrophilic surface: 99.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.