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PUBCHEM-ZINC04549578

 MMsINC code: MMs03132360
Type: Neutral
Formula: C18H15N5O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\Nc1nc(cc(n1)C)-c1ccccc1
InChI:   InChI=1/C18H15N5O3/c1-12-9-16(13-5-3-2-4-6-13)21-18(20-12)22-19-11-14-10-15(23(25)26)7-8-17(14)24/h2-11,24H,1H3,(H,20,21,22)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.35 g/mol  logS: -5.64836  SlogP: 3.51182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00239735  Sterimol/B1: 1.969  Sterimol/B2: 2.0907  Sterimol/B3: 2.50818
  Sterimol/B4: 8.53479  Sterimol/L: 19.9327 
 
 Surface and Volume Properties
  Accessible surface: 610.345  Positive charged surface: 331.47  Negative charged surface: 273.284  Volume: 319.125
  Hydrophobic surface: 422.94  Hydrophilic surface: 187.405
 
 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.