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SIAL-ZINC05319190

 MMsINC code: MMs03929756
Type: Neutral
Formula: C18H14N6O5
SMILES:   O=C(N\N=C(\C)/c1ccc([N+](=O)[O-])cc1)c1[nH]nc(c1)-c1cc([N+](
=O)[O-])ccc1
InChI:   InChI=1/C18H14N6O5/c1-11(12-5-7-14(8-6-12)23(26)27)19-22-18(25)17-10-16(20-21-17)13-3-2-4-15(9-13)24(28)29/h2-10H,1H3,(H,20,21)(H,22,25)/b19-11+

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Potential Energy
Epot(MMFF94)=131.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.347 g/mol  logS: -6.40891  SlogP: 3.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00129836  Sterimol/B1: 2.21947  Sterimol/B2: 2.24102  Sterimol/B3: 2.52223
  Sterimol/B4: 6.65318  Sterimol/L: 22.8235 
 
 Surface and Volume Properties
  Accessible surface: 636.927  Positive charged surface: 261.971  Negative charged surface: 374.956  Volume: 334.625
  Hydrophobic surface: 357.142  Hydrophilic surface: 279.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.