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CHEMBRIDGE-ZINC04739797

 MMsINC code: MMs00781629
Type: Neutral
Formula: C18H12ClN3O2
SMILES:   Clc1cc2OCOc2cc1\C=C(/C#N)\c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C18H12ClN3O2/c1-10-2-3-14-15(4-10)22-18(21-14)12(8-20)5-11-6-16-17(7-13(11)19)24-9-23-16/h2-7H,9H2,1H3,(H,21,22)/b12-5-

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Potential Energy
Epot(MMFF94)=89.0671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.766 g/mol  logS: -5.43395  SlogP: 4.3176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10957  Sterimol/B1: 3.72597  Sterimol/B2: 3.82978  Sterimol/B3: 4.07391
  Sterimol/B4: 9.40434  Sterimol/L: 12.8435 
 
 Surface and Volume Properties
  Accessible surface: 544.253  Positive charged surface: 291.133  Negative charged surface: 253.119  Volume: 299.25
  Hydrophobic surface: 397.326  Hydrophilic surface: 146.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.