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PUBCHEM-ZINC01674803

 MMsINC code: MMs02818557
Type: Neutral
Formula: C11H14N4
SMILES:   n1cnc2n(ccc2c1N)C1CCCC1
InChI:   InChI=1/C11H14N4/c12-10-9-5-6-15(8-3-1-2-4-8)11(9)14-7-13-10/h5-8H,1-4H2,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=24.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.261 g/mol  logS: -2.69677  SlogP: 2.2241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931982  Sterimol/B1: 2.49099  Sterimol/B2: 3.25812  Sterimol/B3: 3.58462
  Sterimol/B4: 6.29905  Sterimol/L: 12.4272 
 
 Surface and Volume Properties
  Accessible surface: 404.974  Positive charged surface: 293.758  Negative charged surface: 106.202  Volume: 200.875
  Hydrophobic surface: 267.095  Hydrophilic surface: 137.879
 
 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.