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NANOSIN-ZINC01879762

 MMsINC code: MMs02199444
Type: Neutral
Formula: C17H16N4O6
SMILES:   O(NC(=C)c1ccc([N+](=O)[O-])cc1)CONC(=C)c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C17H16N4O6/c1-12(14-3-7-16(8-4-14)20(22)23)18-26-11-27-19-13(2)15-5-9-17(10-6-15)21(24)25/h3-10,18-19H,1-2,11H2

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Potential Energy
Epot(MMFF94)=150.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.337 g/mol  logS: -5.21572  SlogP: 3.1445  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00115307  Sterimol/B1: 2.09735  Sterimol/B2: 2.37497  Sterimol/B3: 2.37514
  Sterimol/B4: 7.28955  Sterimol/L: 22.7979 
 
 Surface and Volume Properties
  Accessible surface: 649.961  Positive charged surface: 268.701  Negative charged surface: 381.26  Volume: 325.625
  Hydrophobic surface: 367.163  Hydrophilic surface: 282.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.