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ENAMINE-ZINC04531408

 MMsINC code: MMs01546364
Type: Neutral
Formula: C16H16N4O
SMILES:   Oc1ccc(cc1)\C=C(/C#N)\c1n2CCCCCc2nn1
InChI:   InChI=1/C16H16N4O/c17-11-13(10-12-5-7-14(21)8-6-12)16-19-18-15-4-2-1-3-9-20(15)16/h5-8,10,21H,1-4,9H2/b13-10+

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Potential Energy
Epot(MMFF94)=83.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.331 g/mol  logS: -2.6025  SlogP: 3.04065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031769  Sterimol/B1: 2.44338  Sterimol/B2: 3.29381  Sterimol/B3: 3.49608
  Sterimol/B4: 5.00021  Sterimol/L: 15.9438 
 
 Surface and Volume Properties
  Accessible surface: 500.423  Positive charged surface: 308.168  Negative charged surface: 192.255  Volume: 269.375
  Hydrophobic surface: 365.845  Hydrophilic surface: 134.578
 
 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.