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CHEMSTAR-ZINC04078600

 MMsINC code: MMs01100222
Type: Neutral
Formula: C18H14N4O4
SMILES:   Oc1ccc(cc1[N+](=O)[O-])\C=N\NC(=O)c1ccccc1-n1cccc1
InChI:   InChI=1/C18H14N4O4/c23-17-8-7-13(11-16(17)22(25)26)12-19-20-18(24)14-5-1-2-6-15(14)21-9-3-4-10-21/h1-12,23H,(H,20,24)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.334 g/mol  logS: -4.12752  SlogP: 2.855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150199  Sterimol/B1: 2.56368  Sterimol/B2: 3.15865  Sterimol/B3: 3.3161
  Sterimol/B4: 8.64506  Sterimol/L: 17.4952 
 
 Surface and Volume Properties
  Accessible surface: 601.114  Positive charged surface: 309.65  Negative charged surface: 291.463  Volume: 314.5
  Hydrophobic surface: 401.436  Hydrophilic surface: 199.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.