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ASINEX-ZINC00378232

 MMsINC code: MMs00126604
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(Nc1[nH]nc(-c2ccc(cc2)C)c1C)C
InChI:   InChI=1/C13H15N3O/c1-8-4-6-11(7-5-8)12-9(2)13(16-15-12)14-10(3)17/h4-7H,1-3H3,(H2,14,15,16,17)

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Potential Energy
Epot(MMFF94)=48.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -3.3712  SlogP: 2.65194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208247  Sterimol/B1: 2.51154  Sterimol/B2: 2.6547  Sterimol/B3: 3.58726
  Sterimol/B4: 4.10754  Sterimol/L: 15.7847 
 
 Surface and Volume Properties
  Accessible surface: 468.458  Positive charged surface: 275.123  Negative charged surface: 193.335  Volume: 230.25
  Hydrophobic surface: 370.689  Hydrophilic surface: 97.769
 
 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.