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PUBCHEM-ZINC06474840

 MMsINC code: MMs03754746
Type: Neutral
Formula: C16H12N4O4
SMILES:   Oc1[nH]c2c(cc([N+](=O)[O-])cc2)c1N=NC(=O)Cc1ccccc1
InChI:   InChI=1/C16H12N4O4/c21-14(8-10-4-2-1-3-5-10)18-19-15-12-9-11(20(23)24)6-7-13(12)17-16(15)22/h1-7,9,17,22H,8H2/b19-18+

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Potential Energy
Epot(MMFF94)=101.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.296 g/mol  logS: -4.69994  SlogP: 3.63467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367115  Sterimol/B1: 3.61329  Sterimol/B2: 3.66932  Sterimol/B3: 4.42175
  Sterimol/B4: 6.17872  Sterimol/L: 17.0658 
 
 Surface and Volume Properties
  Accessible surface: 563.982  Positive charged surface: 271.483  Negative charged surface: 286.853  Volume: 282.5
  Hydrophobic surface: 376.473  Hydrophilic surface: 187.509
 
 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: no related molecules available.