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NCID-ZINC04831695

 MMsINC code: MMs02410981
Type: Neutral
Formula: C9H10Cl2N2O3
SMILES:   Clc1cc(NCCCO)c([N+](=O)[O-])cc1Cl
InChI:   InChI=1/C9H10Cl2N2O3/c10-6-4-8(12-2-1-3-14)9(13(15)16)5-7(6)11/h4-5,12,14H,1-3H2

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Potential Energy
Epot(MMFF94)=58.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.096 g/mol  logS: -3.43938  SlogP: 2.6959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234714  Sterimol/B1: 2.42717  Sterimol/B2: 2.50596  Sterimol/B3: 4.26742
  Sterimol/B4: 6.2421  Sterimol/L: 14.4927 
 
 Surface and Volume Properties
  Accessible surface: 448.359  Positive charged surface: 198.642  Negative charged surface: 249.717  Volume: 212.5
  Hydrophobic surface: 307.208  Hydrophilic surface: 141.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.