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PUBCHEM-ZINC01653915

 MMsINC code: MMs02817901
Type: Neutral
Formula: C10H12ClN3
SMILES:   Clc1nc2c(n1CCCN)cccc2
InChI:   InChI=1/C10H12ClN3/c11-10-13-8-4-1-2-5-9(8)14(10)7-3-6-12/h1-2,4-5H,3,6-7,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.68 g/mol  logS: -2.92775  SlogP: 2.3049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0695872  Sterimol/B1: 2.67192  Sterimol/B2: 3.36465  Sterimol/B3: 3.41426
  Sterimol/B4: 6.35929  Sterimol/L: 12.694 
 
 Surface and Volume Properties
  Accessible surface: 415.724  Positive charged surface: 237.72  Negative charged surface: 178.004  Volume: 199.125
  Hydrophobic surface: 310.199  Hydrophilic surface: 105.525
 
 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


MMs02817902
PUBCHEM-ZINC01653915