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IBS-ZINC04811522

 MMsINC code: MMs01895174
Type: Neutral
Formula: C15H10ClN5O2
SMILES:   Clc1nnc(N\N=C\c2cc([N+](=O)[O-])ccc2)c2c1cccc2
InChI:   InChI=1/C15H10ClN5O2/c16-14-12-6-1-2-7-13(12)15(20-18-14)19-17-9-10-4-3-5-11(8-10)21(22)23/h1-9H,(H,19,20)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.731 g/mol  logS: -5.76651  SlogP: 3.6374  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.2556e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10444  Sterimol/B3: 2.54572
  Sterimol/B4: 7.3314  Sterimol/L: 17.7052 
 
 Surface and Volume Properties
  Accessible surface: 547.431  Positive charged surface: 212.938  Negative charged surface: 323.422  Volume: 276.5
  Hydrophobic surface: 371.553  Hydrophilic surface: 175.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.