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IFLAB-ZINC04243334

 MMsINC code: MMs02028437
Type: Neutral
Formula: C9H7ClN4O3
SMILES:   Clc1ncnc(NCc2occc2)c1[N+](=O)[O-]
InChI:   InChI=1/C9H7ClN4O3/c10-8-7(14(15)16)9(13-5-12-8)11-4-6-2-1-3-17-6/h1-3,5H,4H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=25.5263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.633 g/mol  logS: -3.75071  SlogP: 2.5097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678656  Sterimol/B1: 2.9941  Sterimol/B2: 3.50215  Sterimol/B3: 4.25749
  Sterimol/B4: 4.6716  Sterimol/L: 13.5728 
 
 Surface and Volume Properties
  Accessible surface: 440.771  Positive charged surface: 186.185  Negative charged surface: 254.586  Volume: 200.75
  Hydrophobic surface: 266.308  Hydrophilic surface: 174.463
 
 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.