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CHEMBRIDGE-ZINC00617853

 MMsINC code: MMs00635044
Type: Tautomer
Formula: C19H15N3
SMILES:   [nH]1c2cc(ccc2nc1/C(=C\C=C\c1ccccc1)/C#N)C
InChI:   InChI=1/C19H15N3/c1-14-10-11-17-18(12-14)22-19(21-17)16(13-20)9-5-8-15-6-3-2-4-7-15/h2-12H,1H3,(H,21,22)/b8-5+,16-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.35 g/mol  logS: -5.87728  SlogP: 4.4917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00166516  Sterimol/B1: 2.1036  Sterimol/B2: 2.51221  Sterimol/B3: 4.56514
  Sterimol/B4: 4.93651  Sterimol/L: 19.3625 
 
 Surface and Volume Properties
  Accessible surface: 574.295  Positive charged surface: 295.207  Negative charged surface: 279.088  Volume: 292.625
  Hydrophobic surface: 476.355  Hydrophilic surface: 97.94
 
 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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Parent related molecule:


MMs00635043
CHEMBRIDGE-ZINC00617853