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CHEMDIV-ZINC06901817

 MMsINC code: MMs01059520
Type: Neutral
Formula: C14H15N3O2
SMILES:   o1nc(c2CC(CCc12)C)C(=O)Nc1cccnc1
InChI:   InChI=1/C14H15N3O2/c1-9-4-5-12-11(7-9)13(17-19-12)14(18)16-10-3-2-6-15-8-10/h2-3,6,8-9H,4-5,7H2,1H3,(H,16,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=78.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.293 g/mol  logS: -2.50003  SlogP: 2.44664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304734  Sterimol/B1: 2.16878  Sterimol/B2: 2.66963  Sterimol/B3: 3.27205
  Sterimol/B4: 6.75209  Sterimol/L: 15.0697 
 
 Surface and Volume Properties
  Accessible surface: 477.598  Positive charged surface: 337.173  Negative charged surface: 140.425  Volume: 241.875
  Hydrophobic surface: 371.767  Hydrophilic surface: 105.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.