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IBS-ZINC06664649

 MMsINC code: MMs01963809
Type: Neutral
Formula: C11H12N4O
SMILES:   O=C1n2nc(C)c(c2NC(=C1)CCC)C#N
InChI:   InChI=1/C11H12N4O/c1-3-4-8-5-10(16)15-11(13-8)9(6-12)7(2)14-15/h5,13H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.5036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.244 g/mol  logS: -2.31884  SlogP: 1.8129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405303  Sterimol/B1: 2.45641  Sterimol/B2: 3.25472  Sterimol/B3: 4.53585
  Sterimol/B4: 5.84715  Sterimol/L: 13.6246 
 
 Surface and Volume Properties
  Accessible surface: 440.306  Positive charged surface: 248.249  Negative charged surface: 192.058  Volume: 206.375
  Hydrophobic surface: 264.194  Hydrophilic surface: 176.112
 
 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.