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ASINEX-ZINC00794230

 MMsINC code: MMs00166160
Type: Neutral
Formula: C11H12N4O
SMILES:   O=C1n2nc(C)c(c2NC(C)=C1CC)C#N
InChI:   InChI=1/C11H12N4O/c1-4-8-6(2)13-10-9(5-12)7(3)14-15(10)11(8)16/h13H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=65.6076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.13402  SlogP: 1.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475364  Sterimol/B1: 2.1829  Sterimol/B2: 2.93599  Sterimol/B3: 3.53491
  Sterimol/B4: 6.03364  Sterimol/L: 12.4635 
 
 Surface and Volume Properties
  Accessible surface: 423.2  Positive charged surface: 234.687  Negative charged surface: 188.513  Volume: 205.5
  Hydrophobic surface: 258.761  Hydrophilic surface: 164.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.