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IBS-ZINC05203091

 MMsINC code: MMs01929077
Type: Neutral
Formula: C18H13ClN4O3
SMILES:   Clc1ccc(cc1)-c1n[nH]c2NC(=O)CC(c12)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H13ClN4O3/c19-12-5-1-11(2-6-12)17-16-14(9-15(24)20-18(16)22-21-17)10-3-7-13(8-4-10)23(25)26/h1-8,14H,9H2,(H2,20,21,22,24)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.78 g/mol  logS: -5.96222  SlogP: 4.1124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189163  Sterimol/B1: 2.57835  Sterimol/B2: 3.46301  Sterimol/B3: 5.44537
  Sterimol/B4: 5.49177  Sterimol/L: 13.3961 
 
 Surface and Volume Properties
  Accessible surface: 519.269  Positive charged surface: 241.343  Negative charged surface: 277.926  Volume: 309.25
  Hydrophobic surface: 311.027  Hydrophilic surface: 208.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.