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PUBCHEM-ZINC06580950

 MMsINC code: MMs03807374
Type: Neutral
Formula: C15H19N3O2
SMILES:   O=C1N(CCCCO)C(=NC(=C1)Cc1ccccc1)N
InChI:   InChI=1/C15H19N3O2/c16-15-17-13(10-12-6-2-1-3-7-12)11-14(20)18(15)8-4-5-9-19/h1-3,6-7,11,19H,4-5,8-10H2,(H2,16,17)

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Potential Energy
Epot(MMFF94)=11.9423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -2.83699  SlogP: 1.04237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059603  Sterimol/B1: 2.19049  Sterimol/B2: 3.89943  Sterimol/B3: 4.46629
  Sterimol/B4: 5.07302  Sterimol/L: 17.372 
 
 Surface and Volume Properties
  Accessible surface: 531.717  Positive charged surface: 364.401  Negative charged surface: 167.316  Volume: 271.5
  Hydrophobic surface: 378.083  Hydrophilic surface: 153.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.