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ASINEX-ZINC04412670

 MMsINC code: MMs00333913
Type: Neutral
Formula: C17H9ClN4O5
SMILES:   Clc1ccc(cc1NC(=O)c1oc([N+](=O)[O-])cc1)-c1oc2cccnc2n1
InChI:   InChI=1/C17H9ClN4O5/c18-10-4-3-9(17-21-15-12(27-17)2-1-7-19-15)8-11(10)20-16(23)13-5-6-14(26-13)22(24)25/h1-8H,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.735 g/mol  logS: -8.70937  SlogP: 4.2967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00836643  Sterimol/B1: 2.83895  Sterimol/B2: 2.90571  Sterimol/B3: 3.55313
  Sterimol/B4: 7.78532  Sterimol/L: 19.0375 
 
 Surface and Volume Properties
  Accessible surface: 607.197  Positive charged surface: 277.186  Negative charged surface: 330.011  Volume: 307.625
  Hydrophobic surface: 399.172  Hydrophilic surface: 208.025
 
 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.