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NCID-ZINC01705485

 MMsINC code: MMs02334005
Type: Neutral
Formula: C20H17N3O2
SMILES:   O=C(N\N=C\c1ccc(NC(=O)C)cc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H17N3O2/c1-14(24)22-17-11-9-15(10-12-17)13-21-23-20(25)19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,1H3,(H,22,24)(H,23,25)/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.375 g/mol  logS: -5.62548  SlogP: 3.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00290293  Sterimol/B1: 2.50585  Sterimol/B2: 2.54627  Sterimol/B3: 3.69894
  Sterimol/B4: 6.37466  Sterimol/L: 20.0123 
 
 Surface and Volume Properties
  Accessible surface: 611.278  Positive charged surface: 347.319  Negative charged surface: 252.355  Volume: 321.25
  Hydrophobic surface: 491.455  Hydrophilic surface: 119.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02334006
NCID-ZINC01705485