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ASINEX-ZINC00418341

 MMsINC code: MMs00132411
Type: Neutral
Formula: C13H13N3O2
SMILES:   O(C)c1ccc(cc1)CNC(=O)c1nccnc1
InChI:   InChI=1/C13H13N3O2/c1-18-11-4-2-10(3-5-11)8-16-13(17)12-9-14-6-7-15-12/h2-7,9H,8H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=72.9855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -0.98593  SlogP: 1.6816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657973  Sterimol/B1: 3.13646  Sterimol/B2: 3.20364  Sterimol/B3: 4.40813
  Sterimol/B4: 5.35085  Sterimol/L: 15.7814 
 
 Surface and Volume Properties
  Accessible surface: 483.549  Positive charged surface: 358.511  Negative charged surface: 125.038  Volume: 233.625
  Hydrophobic surface: 388.967  Hydrophilic surface: 94.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.