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CHEMBRIDGE-ZINC04813329

 MMsINC code: MMs00790052
Type: Neutral
Formula: C18H12N6O3
SMILES:   o1c(ccc1\C=C(/C#N)\c1n[nH]c(N)c1C#N)-c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C18H12N6O3/c1-10-2-3-12(24(25)26)7-14(10)16-5-4-13(27-16)6-11(8-19)17-15(9-20)18(21)23-22-17/h2-7H,1H3,(H3,21,22,23)/b11-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.333 g/mol  logS: -6.40205  SlogP: 3.40439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513272  Sterimol/B1: 2.50634  Sterimol/B2: 3.62314  Sterimol/B3: 5.75795
  Sterimol/B4: 6.81469  Sterimol/L: 18.4027 
 
 Surface and Volume Properties
  Accessible surface: 588.887  Positive charged surface: 287.086  Negative charged surface: 301.801  Volume: 320.25
  Hydrophobic surface: 291.394  Hydrophilic surface: 297.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.