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ASINEX-ZINC04985796

 MMsINC code: MMs00422833
Type: Neutral
Formula: C17H18N4O4
SMILES:   o1nc(C)c([N+](=O)[O-])c1\C=C\c1cc2N(CC)C(=O)N(c2cc1)CC
InChI:   InChI=1/C17H18N4O4/c1-4-19-13-8-6-12(10-14(13)20(5-2)17(19)22)7-9-15-16(21(23)24)11(3)18-25-15/h6-10H,4-5H2,1-3H3/b9-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.355 g/mol  logS: -4.19916  SlogP: 3.84782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247844  Sterimol/B1: 2.1449  Sterimol/B2: 2.42101  Sterimol/B3: 4.12061
  Sterimol/B4: 8.88275  Sterimol/L: 16.9545 
 
 Surface and Volume Properties
  Accessible surface: 601.301  Positive charged surface: 327.888  Negative charged surface: 273.412  Volume: 312.75
  Hydrophobic surface: 418.52  Hydrophilic surface: 182.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.