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PUBCHEM-ZINC03893056

 MMsINC code: MMs03083520
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.671 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: 0.0586354  Sterimol/B1: 2.097  Sterimol/B2: 3.95751  Sterimol/B3: 4.13505
  Sterimol/B4: 6.11391  Sterimol/L: 14.0804 
 
 Surface and Volume Properties
  Accessible surface: 495.32  Positive charged surface: 319.745  Negative charged surface: 175.575  Volume: 268.75
  Hydrophobic surface: 359.226  Hydrophilic surface: 136.094
 
 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.