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IFLAB-ZINC04032280

 MMsINC code: MMs02007795
Type: Neutral
Formula: C20H12ClN3O
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H12ClN3O/c21-15-7-5-13(6-8-15)19-10-9-16(25-19)11-14(12-22)20-23-17-3-1-2-4-18(17)24-20/h1-11H,(H,23,24)/b14-11-

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Potential Energy
Epot(MMFF94)=74.7429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.789 g/mol  logS: -7.15168  SlogP: 5.54048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110452  Sterimol/B1: 2.54825  Sterimol/B2: 2.6426  Sterimol/B3: 4.32347
  Sterimol/B4: 9.64365  Sterimol/L: 14.9192 
 
 Surface and Volume Properties
  Accessible surface: 563.351  Positive charged surface: 268.209  Negative charged surface: 295.141  Volume: 316.75
  Hydrophobic surface: 464.835  Hydrophilic surface: 98.516
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.