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PUBCHEM-ZINC00577870

 MMsINC code: MMs02708892
Type: Neutral
Formula: C15H14ClN3O3
SMILES:   Clc1cc(OC(C(=O)NNC(=O)c2ccncc2)C)ccc1
InChI:   InChI=1/C15H14ClN3O3/c1-10(22-13-4-2-3-12(16)9-13)14(20)18-19-15(21)11-5-7-17-8-6-11/h2-10H,1H3,(H,18,20)(H,19,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=88.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.748 g/mol  logS: -3.46358  SlogP: 1.9635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028434  Sterimol/B1: 2.4069  Sterimol/B2: 2.44917  Sterimol/B3: 4.51276
  Sterimol/B4: 5.82194  Sterimol/L: 18.5633 
 
 Surface and Volume Properties
  Accessible surface: 565.381  Positive charged surface: 305.218  Negative charged surface: 260.163  Volume: 282.5
  Hydrophobic surface: 425.932  Hydrophilic surface: 139.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.