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PUBCHEM-ZINC00669024

 MMsINC code: MMs02724167
Type: Neutral
Formula: C19H18N4O4
SMILES:   O(C)c1cc(C)c(NC(=O)c2ccc(cc2)Cn2ncc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C19H18N4O4/c1-13-9-17(27-2)7-8-18(13)21-19(24)15-5-3-14(4-6-15)11-22-12-16(10-20-22)23(25)26/h3-10,12H,11H2,1-2H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=115.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.377 g/mol  logS: -4.4539  SlogP: 3.67532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417743  Sterimol/B1: 2.26914  Sterimol/B2: 3.46608  Sterimol/B3: 4.57533
  Sterimol/B4: 7.26784  Sterimol/L: 20.5182 
 
 Surface and Volume Properties
  Accessible surface: 635.362  Positive charged surface: 376.904  Negative charged surface: 258.458  Volume: 336.375
  Hydrophobic surface: 474.675  Hydrophilic surface: 160.687
 
 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.