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ASINEX-ZINC00175972

 MMsINC code: MMs00084820
Type: Neutral
Formula: C11H9ClN4O3
SMILES:   Clc1ccccc1NC(=O)c1n(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C11H9ClN4O3/c1-15-10(9(6-13-15)16(18)19)11(17)14-8-5-3-2-4-7(8)12/h2-6H,1H3,(H,14,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7725 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: 0.121951  Sterimol/B1: 2.14796  Sterimol/B2: 3.9188  Sterimol/B3: 4.32699
  Sterimol/B4: 7.62402  Sterimol/L: 13.4123 
 
 Surface and Volume Properties
  Accessible surface: 463.43  Positive charged surface: 228.976  Negative charged surface: 234.454  Volume: 231.375
  Hydrophobic surface: 343.281  Hydrophilic surface: 120.149
 
 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.