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PUBCHEM-ZINC06651530

 MMsINC code: MMs03834447
Type: Neutral
Formula: C20H13ClN4O3
SMILES:   Clc1ccc(\N=C\c2cccc([N+](=O)[O-])c2O)cc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H13ClN4O3/c21-15-9-8-13(22-11-12-4-3-7-18(19(12)26)25(27)28)10-14(15)20-23-16-5-1-2-6-17(16)24-20/h1-11,26H,(H,23,24)/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.802 g/mol  logS: -7.57755  SlogP: 5.2477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228454  Sterimol/B1: 2.74024  Sterimol/B2: 2.90758  Sterimol/B3: 4.01401
  Sterimol/B4: 8.12766  Sterimol/L: 18.795 
 
 Surface and Volume Properties
  Accessible surface: 628.588  Positive charged surface: 304.072  Negative charged surface: 324.516  Volume: 340
  Hydrophobic surface: 483.135  Hydrophilic surface: 145.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.