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ASINEX-ZINC03356885

 MMsINC code: MMs00288610
Type: Neutral
Formula: C14H14N4O2
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C(=O)N)CCC#N
InChI:   InChI=1/C14H14N4O2/c1-20-11-5-2-4-10(8-11)13-12(14(16)19)9-18(17-13)7-3-6-15/h2,4-5,8-9H,3,7H2,1H3,(H2,16,19)

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Potential Energy
Epot(MMFF94)=48.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.292 g/mol  logS: -2.6719  SlogP: 1.83768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480114  Sterimol/B1: 2.36317  Sterimol/B2: 3.6545  Sterimol/B3: 3.67256
  Sterimol/B4: 7.95082  Sterimol/L: 15.164 
 
 Surface and Volume Properties
  Accessible surface: 517.057  Positive charged surface: 346.043  Negative charged surface: 171.014  Volume: 257.125
  Hydrophobic surface: 306.001  Hydrophilic surface: 211.056
 
 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.