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CHEMBRIDGE-ZINC00619477

 MMsINC code: MMs00635756
Type: Neutral
Formula: C15H11ClN4O2
SMILES:   Clc1ccc(NC(=O)Nc2oc(nn2)-c2ccccc2)cc1
InChI:   InChI=1/C15H11ClN4O2/c16-11-6-8-12(9-7-11)17-14(21)18-15-20-19-13(22-15)10-4-2-1-3-5-10/h1-9H,(H2,17,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6412 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: 0.00720437  Sterimol/B1: 2.5805  Sterimol/B2: 2.75925  Sterimol/B3: 3.72529
  Sterimol/B4: 3.92664  Sterimol/L: 19.6475 
 
 Surface and Volume Properties
  Accessible surface: 548.055  Positive charged surface: 263.565  Negative charged surface: 284.49  Volume: 272.25
  Hydrophobic surface: 407.683  Hydrophilic surface: 140.372
 
 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.