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PUBCHEM-ZINC00302272

 MMsINC code: MMs02651911
Type: Neutral
Formula: C17H16N4O4
SMILES:   OC1(N(N=C(C1)CC)C(=O)c1cc([N+](=O)[O-])ccc1)c1ccncc1
InChI:   InChI=1/C17H16N4O4/c1-2-14-11-17(23,13-6-8-18-9-7-13)20(19-14)16(22)12-4-3-5-15(10-12)21(24)25/h3-10,23H,2,11H2,1H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.339 g/mol  logS: -3.35636  SlogP: 2.7585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127787  Sterimol/B1: 2.53454  Sterimol/B2: 3.95677  Sterimol/B3: 4.57188
  Sterimol/B4: 9.28918  Sterimol/L: 14.5991 
 
 Surface and Volume Properties
  Accessible surface: 553.804  Positive charged surface: 323.186  Negative charged surface: 230.618  Volume: 304.625
  Hydrophobic surface: 376.554  Hydrophilic surface: 177.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.