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PUBCHEM-ZINC05483450

 MMsINC code: MMs03282495
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C1N=NC2(N1c1ccccc1)CCCCC2
InChI:   InChI=1/C13H15N3O/c17-12-14-15-13(9-5-2-6-10-13)16(12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2

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Potential Energy
Epot(MMFF94)=54.5905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -3.2523  SlogP: 3.7392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145543  Sterimol/B1: 3.07958  Sterimol/B2: 3.62653  Sterimol/B3: 3.62772
  Sterimol/B4: 6.34616  Sterimol/L: 12.1002 
 
 Surface and Volume Properties
  Accessible surface: 417.918  Positive charged surface: 241.203  Negative charged surface: 176.715  Volume: 223.5
  Hydrophobic surface: 340.327  Hydrophilic surface: 77.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.