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PUBCHEM-ZINC02768419

 MMsINC code: MMs02920823
Type: Neutral
Formula: C16H13ClN4O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1\C=C(/C(=O)NC1CC1)\C#N
InChI:   InChI=1/C16H13ClN4O/c17-13-3-1-10(2-4-13)15-12(9-19-21-15)7-11(8-18)16(22)20-14-5-6-14/h1-4,7,9,14H,5-6H2,(H,19,21)(H,20,22)/b11-7-

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Potential Energy
Epot(MMFF94)=73.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.76 g/mol  logS: -4.54168  SlogP: 2.91568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845545  Sterimol/B1: 3.73233  Sterimol/B2: 4.29578  Sterimol/B3: 4.6727
  Sterimol/B4: 5.42387  Sterimol/L: 15.8073 
 
 Surface and Volume Properties
  Accessible surface: 556.526  Positive charged surface: 284.509  Negative charged surface: 272.017  Volume: 285.625
  Hydrophobic surface: 358.007  Hydrophilic surface: 198.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.