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ASINEX-ZINC00418314

 MMsINC code: MMs00132398
Type: Neutral
Formula: C13H13N3O2
SMILES:   O(CC)c1ccccc1NC(=O)c1nccnc1
InChI:   InChI=1/C13H13N3O2/c1-2-18-12-6-4-3-5-10(12)16-13(17)11-9-14-7-8-15-11/h3-9H,2H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=92.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -1.3691  SlogP: 2.1276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218241  Sterimol/B1: 1.97377  Sterimol/B2: 2.42417  Sterimol/B3: 2.79536
  Sterimol/B4: 8.84074  Sterimol/L: 13.2764 
 
 Surface and Volume Properties
  Accessible surface: 477.346  Positive charged surface: 347.293  Negative charged surface: 130.052  Volume: 233.375
  Hydrophobic surface: 381.192  Hydrophilic surface: 96.154
 
 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.