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IBS-ZINC04826017

 MMsINC code: MMs01899095
Type: Neutral
Formula: C20H15ClN4O
SMILES:   Clc1ccc(cc1)C(C(C#N)C#N)c1c(nn(c1O)-c1ccccc1)C
InChI:   InChI=1/C20H15ClN4O/c1-13-18(20(26)25(24-13)17-5-3-2-4-6-17)19(15(11-22)12-23)14-7-9-16(21)10-8-14/h2-10,15,19,26H,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=102.007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.82 g/mol  logS: -4.72449  SlogP: 4.33499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18695  Sterimol/B1: 2.31389  Sterimol/B2: 2.42218  Sterimol/B3: 6.39514
  Sterimol/B4: 9.15712  Sterimol/L: 14.4126 
 
 Surface and Volume Properties
  Accessible surface: 598.389  Positive charged surface: 263.965  Negative charged surface: 334.424  Volume: 338.25
  Hydrophobic surface: 442.292  Hydrophilic surface: 156.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.