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NCID-ZINC04632928

 MMsINC code: MMs02392281
Type: Neutral
Formula: C15H19N3O2
SMILES:   O=C1NC(=NC(CO)=C1CCCCc1ccccc1)N
InChI:   InChI=1/C15H19N3O2/c16-15-17-13(10-19)12(14(20)18-15)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,19H,4-5,8-10H2,(H3,16,17,18,20)

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Potential Energy
Epot(MMFF94)=11.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.336 g/mol  logS: -3.77484  SlogP: 1.09027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383002  Sterimol/B1: 2.95742  Sterimol/B2: 3.52974  Sterimol/B3: 4.35212
  Sterimol/B4: 5.12858  Sterimol/L: 17.1248 
 
 Surface and Volume Properties
  Accessible surface: 535.936  Positive charged surface: 358.485  Negative charged surface: 177.451  Volume: 271.625
  Hydrophobic surface: 317.979  Hydrophilic surface: 217.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.