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PUBCHEM-ZINC05729245

 MMsINC code: MMs03361584
Type: Neutral
Formula: C19H20N4O4
SMILES:   o1c2CCCCc2c2c1cc([N+](=O)[O-])c(O)c2\C=N\CCCn1ccnc1
InChI:   InChI=1/C19H20N4O4/c24-19-14(11-20-6-3-8-22-9-7-21-12-22)18-13-4-1-2-5-16(13)27-17(18)10-15(19)23(25)26/h7,9-12,24H,1-6,8H2/b20-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -4.94252  SlogP: 3.89744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559489  Sterimol/B1: 2.44077  Sterimol/B2: 5.0038  Sterimol/B3: 5.19457
  Sterimol/B4: 7.92072  Sterimol/L: 17.1107 
 
 Surface and Volume Properties
  Accessible surface: 629.466  Positive charged surface: 440.46  Negative charged surface: 183.02  Volume: 338.875
  Hydrophobic surface: 463.118  Hydrophilic surface: 166.348
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.