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PUBCHEM-ZINC04459547

 MMsINC code: MMs03122253
Type: Neutral
Formula: C16H11ClN4O4
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)Nc1ncc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H11ClN4O4/c1-9-14(15(20-25-9)11-4-2-3-5-12(11)17)16(22)19-13-7-6-10(8-18-13)21(23)24/h2-8H,1H3,(H,18,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.741 g/mol  logS: -5.28743  SlogP: 3.85892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132726  Sterimol/B1: 2.259  Sterimol/B2: 3.33659  Sterimol/B3: 4.29876
  Sterimol/B4: 10.2537  Sterimol/L: 14.7076 
 
 Surface and Volume Properties
  Accessible surface: 571.751  Positive charged surface: 247.353  Negative charged surface: 324.398  Volume: 298.25
  Hydrophobic surface: 429.039  Hydrophilic surface: 142.712
 
 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.