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CHEMBRIDGE-ZINC00431998

 MMsINC code: MMs00612811
Type: Neutral
Formula: C14H12N4O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\n1c2cc(C)c(cc2nc1)C
InChI:   InChI=1/C14H12N4O3/c1-9-5-12-13(6-10(9)2)17(8-15-12)16-7-11-3-4-14(21-11)18(19)20/h3-8H,1-2H3/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.275 g/mol  logS: -5.50663  SlogP: 3.03654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0056981  Sterimol/B1: 2.10153  Sterimol/B2: 2.51209  Sterimol/B3: 5.00345
  Sterimol/B4: 5.01879  Sterimol/L: 16.2271 
 
 Surface and Volume Properties
  Accessible surface: 523.837  Positive charged surface: 269.176  Negative charged surface: 254.661  Volume: 255.875
  Hydrophobic surface: 355.581  Hydrophilic surface: 168.256
 
 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.