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ASINEX-ZINC04906376

 MMsINC code: MMs00401426
Type: Neutral
Formula: C14H15N3O
SMILES:   o1cccc1CNc1cc2nc(n(c2cc1)C)C
InChI:   InChI=1/C14H15N3O/c1-10-16-13-8-11(5-6-14(13)17(10)2)15-9-12-4-3-7-18-12/h3-8,15H,9H2,1-2H3

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Potential Energy
Epot(MMFF94)=46.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -3.00681  SlogP: 3.71242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280496  Sterimol/B1: 2.44203  Sterimol/B2: 3.05564  Sterimol/B3: 3.43954
  Sterimol/B4: 5.50564  Sterimol/L: 16.0319 
 
 Surface and Volume Properties
  Accessible surface: 491.433  Positive charged surface: 301.458  Negative charged surface: 189.975  Volume: 242.375
  Hydrophobic surface: 431.472  Hydrophilic surface: 59.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.