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ASINEX-ZINC02974825

 MMsINC code: MMs00282535
Type: Tautomer
Formula: C13H17N3O2
SMILES:   OC=1CCCC(=O)C=1\C=N\CCCn1ccnc1
InChI:   InChI=1/C13H17N3O2/c17-12-3-1-4-13(18)11(12)9-14-5-2-7-16-8-6-15-10-16/h6,8-10,17H,1-5,7H2/b14-9+

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Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.298 g/mol  logS: -0.84749  SlogP: 2.1755  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0627415  Sterimol/B1: 2.71056  Sterimol/B2: 2.96854  Sterimol/B3: 4.7185
  Sterimol/B4: 5.35098  Sterimol/L: 15.8301 
 
 Surface and Volume Properties
  Accessible surface: 501.208  Positive charged surface: 374.309  Negative charged surface: 126.899  Volume: 245.25
  Hydrophobic surface: 373.13  Hydrophilic surface: 128.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00282533
ASINEX-ZINC02974825