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KEYORGANICS-ZINC04002756

 MMsINC code: MMs02115452
Type: Tautomer
Formula: C10H10ClN3
SMILES:   Clc1ncc(cc1)Cn1ccnc1C
InChI:   InChI=1/C10H10ClN3/c1-8-12-4-5-14(8)7-9-2-3-10(11)13-6-9/h2-6H,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.664 g/mol  logS: -1.43071  SlogP: 2.55462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15637  Sterimol/B1: 1.969  Sterimol/B2: 3.33817  Sterimol/B3: 3.66967
  Sterimol/B4: 6.09636  Sterimol/L: 11.7672 
 
 Surface and Volume Properties
  Accessible surface: 399.874  Positive charged surface: 224.584  Negative charged surface: 175.29  Volume: 193.5
  Hydrophobic surface: 330.438  Hydrophilic surface: 69.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs02115451
KEYORGANICS-ZINC04002756