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CHEMBLOCK-ZINC01431875

 MMsINC code: MMs00524147
Type: Neutral
Formula: C18H13ClN4O3
SMILES:   Clc1ccc(cc1)-c1n[nH]c2NC(=O)CC(c12)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C18H13ClN4O3/c19-12-6-4-10(5-7-12)17-16-14(9-15(24)20-18(16)22-21-17)11-2-1-3-13(8-11)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)=106.2 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: 0.18662  Sterimol/B1: 2.47925  Sterimol/B2: 4.04788  Sterimol/B3: 5.56094
  Sterimol/B4: 5.72976  Sterimol/L: 13.37 
 
 Surface and Volume Properties
  Accessible surface: 514.412  Positive charged surface: 235.944  Negative charged surface: 278.468  Volume: 310.75
  Hydrophobic surface: 307.289  Hydrophilic surface: 207.123
 
 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.