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AURORAFEINCHEMIE-ZINC00085796

 MMsINC code: MMs00445751
Type: Neutral
Formula: C10H9Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(O)Cn1ncnc1
InChI:   InChI=1/C10H9Cl2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6,10,16H,4H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=44.2518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.108 g/mol  logS: -2.91133  SlogP: 2.6804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604386  Sterimol/B1: 2.46348  Sterimol/B2: 2.94077  Sterimol/B3: 3.13411
  Sterimol/B4: 5.86023  Sterimol/L: 14.3442 
 
 Surface and Volume Properties
  Accessible surface: 432.847  Positive charged surface: 213.625  Negative charged surface: 219.223  Volume: 215.5
  Hydrophobic surface: 327.501  Hydrophilic surface: 105.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.