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IBS-ZINC02226722

 MMsINC code: MMs01808793
Type: Tautomer
Formula: C12H14N4
SMILES:   n1cnc2c(cccc2)c1N1CCNCC1
InChI:   InChI=1/C12H14N4/c1-2-4-11-10(3-1)12(15-9-14-11)16-7-5-13-6-8-16/h1-4,9,13H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.272 g/mol  logS: -2.28887  SlogP: 1.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128204  Sterimol/B1: 2.56439  Sterimol/B2: 3.57672  Sterimol/B3: 3.57888
  Sterimol/B4: 7.27087  Sterimol/L: 12.3452 
 
 Surface and Volume Properties
  Accessible surface: 421.964  Positive charged surface: 323.831  Negative charged surface: 94.1337  Volume: 212.125
  Hydrophobic surface: 320.106  Hydrophilic surface: 101.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01808792
IBS-ZINC02226722