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NCID-ZINC01559458

 MMsINC code: MMs02222224
Type: Neutral
Formula: C15H14N4O4
SMILES:   OC(=O)c1ccc(N=NN(Cc2ccc([N+](=O)[O-])cc2)C)cc1
InChI:   InChI=1/C15H14N4O4/c1-18(10-11-2-8-14(9-3-11)19(22)23)17-16-13-6-4-12(5-7-13)15(20)21/h2-9H,10H2,1H3,(H,20,21)/b17-16+

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Potential Energy
Epot(MMFF94)=85.1793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.301 g/mol  logS: -3.75422  SlogP: 3.6901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06611  Sterimol/B1: 2.16529  Sterimol/B2: 3.33638  Sterimol/B3: 4.15124
  Sterimol/B4: 8.25502  Sterimol/L: 17.0798 
 
 Surface and Volume Properties
  Accessible surface: 555.069  Positive charged surface: 298.285  Negative charged surface: 256.784  Volume: 285.125
  Hydrophobic surface: 366.307  Hydrophilic surface: 188.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02222225
NCID-ZINC01559458