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PUBCHEM-ZINC01100270

 MMsINC code: MMs02770083
Type: Neutral
Formula: C22H18N4O3
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1c(n(nc1C)-c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C22H18N4O3/c1-14-22(15(2)25(24-14)17-8-10-18(11-9-17)26(28)29)23-13-20-19-6-4-3-5-16(19)7-12-21(20)27/h3-13,27H,1-2H3/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.411 g/mol  logS: -6.39647  SlogP: 5.00674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814722  Sterimol/B1: 2.48386  Sterimol/B2: 2.49153  Sterimol/B3: 6.1491
  Sterimol/B4: 7.4175  Sterimol/L: 19.4021 
 
 Surface and Volume Properties
  Accessible surface: 648.45  Positive charged surface: 322.045  Negative charged surface: 316.113  Volume: 362.375
  Hydrophobic surface: 511.23  Hydrophilic surface: 137.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.