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CHEMBLOCK-ZINC04698213

 MMsINC code: MMs00570681
Type: Neutral
Formula: C15H8N6O2
SMILES:   O=[N+]([O-])c1cc(C#N)c(cc1Nc1cc2[nH]ncc2cc1)C#N
InChI:   InChI=1/C15H8N6O2/c16-6-10-3-14(15(21(22)23)4-11(10)7-17)19-12-2-1-9-8-18-20-13(9)5-12/h1-5,8,19H,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.269 g/mol  logS: -4.78001  SlogP: 2.95807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132674  Sterimol/B1: 3.17981  Sterimol/B2: 4.42915  Sterimol/B3: 4.64603
  Sterimol/B4: 5.1762  Sterimol/L: 15.5356 
 
 Surface and Volume Properties
  Accessible surface: 503.949  Positive charged surface: 243.47  Negative charged surface: 254.633  Volume: 260.875
  Hydrophobic surface: 219.243  Hydrophilic surface: 284.706
 
 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.