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ASINEX-ZINC00257780

 MMsINC code: MMs00101080
Type: Neutral
Formula: C10H10ClN3
SMILES:   Clc1ccc(cc1)-c1c([nH]nc1N)C
InChI:   InChI=1/C10H10ClN3/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)

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Potential Energy
Epot(MMFF94)=25.0468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.664 g/mol  logS: -3.32712  SlogP: 2.62072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151074  Sterimol/B1: 2.04613  Sterimol/B2: 2.73755  Sterimol/B3: 3.69628
  Sterimol/B4: 6.95355  Sterimol/L: 12.2977 
 
 Surface and Volume Properties
  Accessible surface: 397.94  Positive charged surface: 211.726  Negative charged surface: 186.214  Volume: 191.625
  Hydrophobic surface: 265.944  Hydrophilic surface: 131.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.