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ENAMINE-ZINC03114966

 MMsINC code: MMs01290567
Type: Neutral
Formula: C12H13N4+
SMILES:   [nH+]1c2c([nH]c1-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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.264 g/mol  logS: -3.52867  SlogP: 1.98894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453827  Sterimol/B1: 2.01968  Sterimol/B2: 2.23394  Sterimol/B3: 3.1409
  Sterimol/B4: 7.09433  Sterimol/L: 12.6842 
 
 Surface and Volume Properties
  Accessible surface: 430.305  Positive charged surface: 274.911  Negative charged surface: 155.393  Volume: 213.625
  Hydrophobic surface: 319.314  Hydrophilic surface: 110.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01290568
ENAMINE-ZINC03114966