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MAYBRIDGE-ZINC00080348

 MMsINC code: MMs02128786
Type: Neutral
Formula: C7H5N5
SMILES:   n12nccc1N=CC(C#N)=C2N
InChI:   InChI=1/C7H5N5/c8-3-5-4-10-6-1-2-11-12(6)7(5)9/h1-2,4H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.152 g/mol  logS: -1.03752  SlogP: 0.249884  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.08899e-07  Sterimol/B1: 2.09729  Sterimol/B2: 2.09796  Sterimol/B3: 3.45134
  Sterimol/B4: 4.66463  Sterimol/L: 11.3561 
 
 Surface and Volume Properties
  Accessible surface: 329.944  Positive charged surface: 204.708  Negative charged surface: 125.236  Volume: 144.5
  Hydrophobic surface: 146.55  Hydrophilic surface: 183.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.