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PUBCHEM-ZINC06505120

 MMsINC code: MMs03774202
Type: Neutral
Formula: C19H20N4O4
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C19H20N4O4/c1-11(2)17(18-20-13-6-4-5-7-14(13)21-18)22-19(24)12-8-9-16(27-3)15(10-12)23(25)26/h4-11,17H,1-3H3,(H,20,21)(H,22,24)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -5.12179  SlogP: 3.7023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730862  Sterimol/B1: 2.17089  Sterimol/B2: 2.60538  Sterimol/B3: 5.03512
  Sterimol/B4: 8.35602  Sterimol/L: 17.1179 
 
 Surface and Volume Properties
  Accessible surface: 624.993  Positive charged surface: 366.32  Negative charged surface: 258.673  Volume: 336
  Hydrophobic surface: 447.692  Hydrophilic surface: 177.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.