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ASINEX-ZINC00175965

 MMsINC code: MMs00084818
Type: Neutral
Formula: C11H9ClN4O3
SMILES:   Clc1cc(NC(=O)c2n(ncc2[N+](=O)[O-])C)ccc1
InChI:   InChI=1/C11H9ClN4O3/c1-15-10(9(6-13-15)16(18)19)11(17)14-8-4-2-3-7(12)5-8/h2-6H,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.671 g/mol  logS: -3.36236  SlogP: 2.5932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107417  Sterimol/B1: 2.15723  Sterimol/B2: 2.99824  Sterimol/B3: 4.77002
  Sterimol/B4: 7.57421  Sterimol/L: 13.4268 
 
 Surface and Volume Properties
  Accessible surface: 468.75  Positive charged surface: 229.055  Negative charged surface: 239.695  Volume: 228.25
  Hydrophobic surface: 339.636  Hydrophilic surface: 129.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.