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ENAMINE-ZINC05444730

 MMsINC code: MMs01613747
Type: Neutral
Formula: C16H16N4O2
SMILES:   Oc1cc(ccc1O)\C=C(/C#N)\c1n2CCCCCc2nn1
InChI:   InChI=1/C16H16N4O2/c17-10-12(8-11-5-6-13(21)14(22)9-11)16-19-18-15-4-2-1-3-7-20(15)16/h5-6,8-9,21-22H,1-4,7H2/b12-8+

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Potential Energy
Epot(MMFF94)=86.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -2.24055  SlogP: 2.74625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437628  Sterimol/B1: 2.80232  Sterimol/B2: 2.88084  Sterimol/B3: 3.72038
  Sterimol/B4: 5.66702  Sterimol/L: 15.8467 
 
 Surface and Volume Properties
  Accessible surface: 513.112  Positive charged surface: 320.247  Negative charged surface: 192.865  Volume: 275.125
  Hydrophobic surface: 332.796  Hydrophilic surface: 180.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.