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NANOSIN-ZINC04737675

 MMsINC code: MMs02210089
Type: Neutral
Formula: C18H15N5O4
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\NC1=Nc2c(cccc2)C(=O)N1CC=C
InChI:   InChI=1/C18H15N5O4/c1-2-9-22-17(25)14-5-3-4-6-15(14)20-18(22)21-19-11-12-10-13(23(26)27)7-8-16(12)24/h2-8,10-11,24H,1,9H2,(H,20,21)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.349 g/mol  logS: -4.85833  SlogP: 2.5534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200443  Sterimol/B1: 2.097  Sterimol/B2: 2.43359  Sterimol/B3: 3.72726
  Sterimol/B4: 10.1772  Sterimol/L: 17.5057 
 
 Surface and Volume Properties
  Accessible surface: 598.816  Positive charged surface: 318.1  Negative charged surface: 280.716  Volume: 324.875
  Hydrophobic surface: 362.694  Hydrophilic surface: 236.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.