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PUBCHEM-ZINC05731642

 MMsINC code: MMs03363532
Type: Neutral
Formula: C16H16N4O2
SMILES:   O1CCN(CC1)C(=N)\C(=C/c1[nH]c2c(cccc2)c1O)\C#N
InChI:   InChI=1/C16H16N4O2/c17-10-11(16(18)20-5-7-22-8-6-20)9-14-15(21)12-3-1-2-4-13(12)19-14/h1-4,9,18-19,21H,5-8H2/b11-9-,18-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.33 g/mol  logS: -2.89091  SlogP: 2.08995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13014  Sterimol/B1: 3.49609  Sterimol/B2: 3.9647  Sterimol/B3: 4.22817
  Sterimol/B4: 7.19074  Sterimol/L: 12.6985 
 
 Surface and Volume Properties
  Accessible surface: 510.542  Positive charged surface: 318.587  Negative charged surface: 185.944  Volume: 280.5
  Hydrophobic surface: 333.259  Hydrophilic surface: 177.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.