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MAYBRIDGE-ZINC00154262

 MMsINC code: MMs02142611
Type: Neutral
Formula: C17H12ClN3O2
SMILES:   Clc1cc2ncnc(OCC(O)c3ccc(cc3)C#N)c2cc1
InChI:   InChI=1/C17H12ClN3O2/c18-13-5-6-14-15(7-13)20-10-21-17(14)23-9-16(22)12-3-1-11(8-19)2-4-12/h1-7,10,16,22H,9H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=67.1308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.755 g/mol  logS: -5.14664  SlogP: 3.36278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540378  Sterimol/B1: 2.44163  Sterimol/B2: 4.02307  Sterimol/B3: 4.8997
  Sterimol/B4: 5.27676  Sterimol/L: 19.4443 
 
 Surface and Volume Properties
  Accessible surface: 566.262  Positive charged surface: 289.654  Negative charged surface: 271.341  Volume: 293.625
  Hydrophobic surface: 376.01  Hydrophilic surface: 190.252
 
 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.