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PUBCHEM-ZINC02738231

 MMsINC code: MMs02914004
Type: Neutral
Formula: C20H15ClN4O2
SMILES:   Clc1ccc(NC(=O)\C(=C/c2cn[nH]c2-c2ccc(OC)cc2)\C#N)cc1
InChI:   InChI=1/C20H15ClN4O2/c1-27-18-8-2-13(3-9-18)19-15(12-23-25-19)10-14(11-22)20(26)24-17-6-4-16(21)5-7-17/h2-10,12H,1H3,(H,23,25)(H,24,26)/b14-10-

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Potential Energy
Epot(MMFF94)=108.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.819 g/mol  logS: -5.86354  SlogP: 4.28438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124814  Sterimol/B1: 1.969  Sterimol/B2: 4.37165  Sterimol/B3: 6.53742
  Sterimol/B4: 7.81883  Sterimol/L: 17.7615 
 
 Surface and Volume Properties
  Accessible surface: 631.203  Positive charged surface: 344.02  Negative charged surface: 287.184  Volume: 345.125
  Hydrophobic surface: 473.734  Hydrophilic surface: 157.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.