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CHEMSTAR-ZINC03212002

 MMsINC code: MMs01085473
Type: Neutral
Formula: C17H16N4O6
SMILES:   O=C(NC(CNC(=O)c1ccc([N+](=O)[O-])cc1)C)c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C17H16N4O6/c1-11(19-17(23)13-4-8-15(9-5-13)21(26)27)10-18-16(22)12-2-6-14(7-3-12)20(24)25/h2-9,11H,10H2,1H3,(H,18,22)(H,19,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.337 g/mol  logS: -5.37915  SlogP: 2.0513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785936  Sterimol/B1: 2.39265  Sterimol/B2: 3.6039  Sterimol/B3: 3.72952
  Sterimol/B4: 10.09  Sterimol/L: 16.2363 
 
 Surface and Volume Properties
  Accessible surface: 611.892  Positive charged surface: 268.877  Negative charged surface: 343.015  Volume: 323
  Hydrophobic surface: 355.846  Hydrophilic surface: 256.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.