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NANOSIN-ZINC00231495

 MMsINC code: MMs02190950
Type: Neutral
Formula: C18H15N3O3
SMILES:   Oc1cc2c(cc1C(=O)NNC(=O)Nc1ccccc1)cccc2
InChI:   InChI=1/C18H15N3O3/c22-16-11-13-7-5-4-6-12(13)10-15(16)17(23)20-21-18(24)19-14-8-2-1-3-9-14/h1-11,22H,(H,20,23)(H2,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.336 g/mol  logS: -4.99651  SlogP: 3.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123951  Sterimol/B1: 2.71548  Sterimol/B2: 2.89372  Sterimol/B3: 4.086
  Sterimol/B4: 6.54281  Sterimol/L: 17.0401 
 
 Surface and Volume Properties
  Accessible surface: 557.311  Positive charged surface: 302.225  Negative charged surface: 246.727  Volume: 296.5
  Hydrophobic surface: 404.321  Hydrophilic surface: 152.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.