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PUBCHEM-ZINC02761470

 MMsINC code: MMs02918689
Type: Neutral
Formula: C21H18N4O5
SMILES:   o1c(ccc1COc1ccc(cc1[N+](=O)[O-])C)C(=O)Nc1nc2c(n1C)cccc2
InChI:   InChI=1/C21H18N4O5/c1-13-7-9-18(17(11-13)25(27)28)29-12-14-8-10-19(30-14)20(26)23-21-22-15-5-3-4-6-16(15)24(21)2/h3-11H,12H2,1-2H3,(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.398 g/mol  logS: -7.25724  SlogP: 4.83982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413686  Sterimol/B1: 2.77727  Sterimol/B2: 3.45218  Sterimol/B3: 5.6369
  Sterimol/B4: 7.36  Sterimol/L: 21.5773 
 
 Surface and Volume Properties
  Accessible surface: 688.58  Positive charged surface: 388.465  Negative charged surface: 300.116  Volume: 365
  Hydrophobic surface: 527.494  Hydrophilic surface: 161.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.