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NCID-ZINC01749930

 MMsINC code: MMs02361826
Type: Neutral
Formula: C13H15N3O2
SMILES:   O=C1NC(=NC(=C1CCCO)c1ccccc1)N
InChI:   InChI=1/C13H15N3O2/c14-13-15-11(9-5-2-1-3-6-9)10(7-4-8-17)12(18)16-13/h1-3,5-6,17H,4,7-8H2,(H3,14,15,16,18)

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Potential Energy
Epot(MMFF94)=10.7365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.57125  SlogP: 0.6147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162948  Sterimol/B1: 2.15813  Sterimol/B2: 3.47757  Sterimol/B3: 3.52347
  Sterimol/B4: 7.92653  Sterimol/L: 11.9578 
 
 Surface and Volume Properties
  Accessible surface: 462.53  Positive charged surface: 311.647  Negative charged surface: 150.882  Volume: 232.875
  Hydrophobic surface: 258.893  Hydrophilic surface: 203.637
 
 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.