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ASINEX-ZINC03876903

 MMsINC code: MMs00291033
Type: Neutral
Formula: C15H14N4O
SMILES:   OCCNC=1n2c(nc3c2cccc3)C(C#N)=C(C=1)C
InChI:   InChI=1/C15H14N4O/c1-10-8-14(17-6-7-20)19-13-5-3-2-4-12(13)18-15(19)11(10)9-16/h2-5,8,17,20H,6-7H2,1H3

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Potential Energy
Epot(MMFF94)=83.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.304 g/mol  logS: -3.06772  SlogP: 1.72728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266098  Sterimol/B1: 2.56916  Sterimol/B2: 2.74294  Sterimol/B3: 5.2176
  Sterimol/B4: 7.76408  Sterimol/L: 12.8249 
 
 Surface and Volume Properties
  Accessible surface: 490.745  Positive charged surface: 296.971  Negative charged surface: 193.774  Volume: 257.25
  Hydrophobic surface: 341.588  Hydrophilic surface: 149.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.