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OAKWOOD-ZINC04298949

 MMsINC code: MMs02552532
Type: Neutral
Formula: C8H10ClN5
SMILES:   Clc1cn(nc1N)Cc1cn(nc1)C
InChI:   InChI=1/C8H10ClN5/c1-13-3-6(2-11-13)4-14-5-7(9)8(10)12-14/h2-3,5H,4H2,1H3,(H2,10,12)

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Potential Energy
Epot(MMFF94)=24.1252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.656 g/mol  logS: -0.57931  SlogP: 1.5261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906756  Sterimol/B1: 3.04333  Sterimol/B2: 3.20375  Sterimol/B3: 3.68065
  Sterimol/B4: 5.1629  Sterimol/L: 13.224 
 
 Surface and Volume Properties
  Accessible surface: 422.103  Positive charged surface: 280.822  Negative charged surface: 141.281  Volume: 188.125
  Hydrophobic surface: 274.48  Hydrophilic surface: 147.623
 
 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.