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PUBCHEM-ZINC03112945

MMsINC code: MMs02995611

Type: Neutral
Formula: C21H16N4O3
SMILES:   Oc1ccc(\N=C\c2ccc([N+](=O)[O-])cc2)cc1-c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C21H16N4O3/c1-13-2-8-18-19(10-13)24-21(23-18)17-11-15(5-9-20(17)26)22-12-14-3-6-16(7-4-14)25(27)28/h2-12,26H,1H3,(H,23,24)/b22-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.384 g/mol  logS: -7.31718  SlogP: 4.90272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148324  Sterimol/B1: 2.26811  Sterimol/B2: 2.90942  Sterimol/B3: 3.13481
  Sterimol/B4: 9.11813  Sterimol/L: 20.3658 
 
 Surface and Volume Properties
  Accessible surface: 651.529  Positive charged surface: 342.841  Negative charged surface: 308.688  Volume: 342.25
  Hydrophobic surface: 484.478  Hydrophilic surface: 167.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.