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PUBCHEM-ZINC01698035

 MMsINC code: MMs02818723
Type: Neutral
Formula: C8H10N4
SMILES:   n1cnc2n(ccc2c1N)CC
InChI:   InChI=1/C8H10N4/c1-2-12-4-3-6-7(9)10-5-11-8(6)12/h3-5H,2H2,1H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.196 g/mol  logS: -2.06806  SlogP: 1.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634466  Sterimol/B1: 2.1318  Sterimol/B2: 3.47479  Sterimol/B3: 4.47027
  Sterimol/B4: 4.51181  Sterimol/L: 11.3104 
 
 Surface and Volume Properties
  Accessible surface: 348.105  Positive charged surface: 252.817  Negative charged surface: 90.7165  Volume: 159.375
  Hydrophobic surface: 181.87  Hydrophilic surface: 166.235
 
 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: no related molecules available.