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NCID-ZINC01856334

 MMsINC code: MMs02372053
Type: Neutral
Formula: C16H14ClN3O3
SMILES:   ClCc1ccccc1CCn1nc(O)c2cc([N+](=O)[O-])ccc12
InChI:   InChI=1/C16H14ClN3O3/c17-10-12-4-2-1-3-11(12)7-8-19-15-6-5-13(20(22)23)9-14(15)16(21)18-19/h1-6,9H,7-8,10H2,(H,18,21)

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Potential Energy
Epot(MMFF94)=85.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.759 g/mol  logS: -4.86936  SlogP: 4.16437  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0268207  Sterimol/B1: 2.59009  Sterimol/B2: 3.6578  Sterimol/B3: 4.26603
  Sterimol/B4: 5.74951  Sterimol/L: 16.3072 
 
 Surface and Volume Properties
  Accessible surface: 534.018  Positive charged surface: 239.042  Negative charged surface: 289.122  Volume: 290.375
  Hydrophobic surface: 312.439  Hydrophilic surface: 221.579
 
 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.