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ASINEX-ZINC04511538

 MMsINC code: MMs00346133
Type: Neutral
Formula: C15H14N4O4
SMILES:   o1nc(C)c([N+](=O)[O-])c1\C=C/c1cc2N(C)C(=O)N(c2cc1)C
InChI:   InChI=1/C15H14N4O4/c1-9-14(19(21)22)13(23-16-9)7-5-10-4-6-11-12(8-10)18(3)15(20)17(11)2/h4-8H,1-3H3/b7-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.1838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.301 g/mol  logS: -3.54474  SlogP: 3.06762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866727  Sterimol/B1: 2.61027  Sterimol/B2: 2.70988  Sterimol/B3: 4.60581
  Sterimol/B4: 6.88764  Sterimol/L: 14.45 
 
 Surface and Volume Properties
  Accessible surface: 533.616  Positive charged surface: 327.088  Negative charged surface: 206.528  Volume: 274.75
  Hydrophobic surface: 394.283  Hydrophilic surface: 139.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.