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NANOSIN-ZINC03895750

 MMsINC code: MMs02203159
Type: Neutral
Formula: C12H9ClN4O2
SMILES:   Clc1ccc(N=NNc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H9ClN4O2/c13-9-1-3-10(4-2-9)14-16-15-11-5-7-12(8-6-11)17(18)19/h1-8H,(H,14,15)

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Potential Energy
Epot(MMFF94)=66.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.683 g/mol  logS: -4.49949  SlogP: 4.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.98671e-07  Sterimol/B1: 2.0996  Sterimol/B2: 2.10045  Sterimol/B3: 2.56407
  Sterimol/B4: 5.74007  Sterimol/L: 17.1734 
 
 Surface and Volume Properties
  Accessible surface: 492.919  Positive charged surface: 181.236  Negative charged surface: 311.682  Volume: 237.5
  Hydrophobic surface: 385.185  Hydrophilic surface: 107.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.