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ENAMINE-ZINC03114966

 MMsINC code: MMs01290568
Type: Tautomer
Formula: C12H12N4
SMILES:   [nH]1c2c(nc1-c1c(n[nH]c1C)C)cccc2
InChI:   InChI=1/C12H12N4/c1-7-11(8(2)16-15-7)12-13-9-5-3-4-6-10(9)14-12/h3-6H,1-2H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.256 g/mol  logS: -3.55306  SlogP: 2.56984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142664  Sterimol/B1: 2.06174  Sterimol/B2: 2.34819  Sterimol/B3: 2.5019
  Sterimol/B4: 7.24161  Sterimol/L: 12.6603 
 
 Surface and Volume Properties
  Accessible surface: 425.692  Positive charged surface: 257.488  Negative charged surface: 168.205  Volume: 207.875
  Hydrophobic surface: 340.771  Hydrophilic surface: 84.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs01290567
ENAMINE-ZINC03114966