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CHEMDIV-ZINC05133304

 MMsINC code: MMs00990639
Type: Neutral
Formula: C15H11ClN4O2
SMILES:   Clc1ccccc1NC(=O)Nc1oc(nn1)-c1ccccc1
InChI:   InChI=1/C15H11ClN4O2/c16-11-8-4-5-9-12(11)17-14(21)18-15-20-19-13(22-15)10-6-2-1-3-7-10/h1-9H,(H2,17,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.3207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.732 g/mol  logS: -6.55511  SlogP: 4.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00743496  Sterimol/B1: 2.73435  Sterimol/B2: 2.79498  Sterimol/B3: 4.05379
  Sterimol/B4: 4.82349  Sterimol/L: 18.4994 
 
 Surface and Volume Properties
  Accessible surface: 545.569  Positive charged surface: 264.597  Negative charged surface: 280.972  Volume: 273.125
  Hydrophobic surface: 412.233  Hydrophilic surface: 133.336
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.