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ENAMINE-ZINC03173298

 MMsINC code: MMs01294964
Type: Neutral
Formula: C21H15N3O2
SMILES:   O(c1cc(ccc1)\C=N\N=C\1/c2c(N=C/1O)cccc2)c1ccccc1
InChI:   InChI=1/C21H15N3O2/c25-21-20(18-11-4-5-12-19(18)23-21)24-22-14-15-7-6-10-17(13-15)26-16-8-2-1-3-9-16/h1-14H,(H,23,24,25)/b22-14+

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Potential Energy
Epot(MMFF94)=119.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.37 g/mol  logS: -5.84338  SlogP: 4.9037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465204  Sterimol/B1: 2.73724  Sterimol/B2: 4.97779  Sterimol/B3: 5.02375
  Sterimol/B4: 5.24135  Sterimol/L: 18.8156 
 
 Surface and Volume Properties
  Accessible surface: 615.62  Positive charged surface: 341.849  Negative charged surface: 273.771  Volume: 327
  Hydrophobic surface: 483.095  Hydrophilic surface: 132.525
 
 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


MMs01294965
ENAMINE-ZINC03173298