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MAYBRIDGE-ZINC00122062

 MMsINC code: MMs02135469
Type: Neutral
Formula: C12H8ClN3O2
SMILES:   Clc1cc(ccc1)-c1oc(nn1)-c1noc(c1)C
InChI:   InChI=1/C12H8ClN3O2/c1-7-5-10(16-18-7)12-15-14-11(17-12)8-3-2-4-9(13)6-8/h2-6H,1H3

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Potential Energy
Epot(MMFF94)=59.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.668 g/mol  logS: -5.7004  SlogP: 3.35342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00352401  Sterimol/B1: 2.10266  Sterimol/B2: 2.51204  Sterimol/B3: 3.92791
  Sterimol/B4: 4.92728  Sterimol/L: 15.8661 
 
 Surface and Volume Properties
  Accessible surface: 472.509  Positive charged surface: 196.637  Negative charged surface: 275.872  Volume: 222.625
  Hydrophobic surface: 365.434  Hydrophilic surface: 107.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.