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ASINEX-ZINC04902945

 MMsINC code: MMs00399696
Type: Neutral
Formula: C13H10N4O3
SMILES:   O=[N+]([O-])c1cc(ccc1)-c1[n+]([O-])n2c(n1)C=C(C=C2)C
InChI:   InChI=1/C13H10N4O3/c1-9-5-6-15-12(7-9)14-13(16(15)18)10-3-2-4-11(8-10)17(19)20/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.248 g/mol  logS: -4.74958  SlogP: 1.9793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0065959  Sterimol/B1: 2.44717  Sterimol/B2: 2.45267  Sterimol/B3: 3.81167
  Sterimol/B4: 5.73889  Sterimol/L: 15.3869 
 
 Surface and Volume Properties
  Accessible surface: 469.325  Positive charged surface: 205.991  Negative charged surface: 263.334  Volume: 234.375
  Hydrophobic surface: 344.68  Hydrophilic surface: 124.645
 
 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.