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ASINEX-ZINC00368661

 MMsINC code: MMs00125220
Type: Neutral
Formula: C11H9ClN2O2
SMILES:   Clc1n(nc(C)c1C(O)=O)-c1ccccc1
InChI:   InChI=1/C11H9ClN2O2/c1-7-9(11(15)16)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=57.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.658 g/mol  logS: -2.86713  SlogP: 2.53232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373789  Sterimol/B1: 2.50959  Sterimol/B2: 2.52742  Sterimol/B3: 3.76058
  Sterimol/B4: 6.40015  Sterimol/L: 12.7889 
 
 Surface and Volume Properties
  Accessible surface: 423.869  Positive charged surface: 190.531  Negative charged surface: 233.338  Volume: 206.5
  Hydrophobic surface: 323.425  Hydrophilic surface: 100.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00125221
ASINEX-ZINC00368661