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NCID-ZINC01857381

 MMsINC code: MMs02372499
Type: Neutral
Formula: C8H7N3
SMILES:   n1nccc2c1cccc2N
InChI:   InChI=1/C8H7N3/c9-7-2-1-3-8-6(7)4-5-10-11-8/h1-5H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.165 g/mol  logS: -1.68712  SlogP: 1.212  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09175e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09898  Sterimol/B3: 3.39037
  Sterimol/B4: 5.27467  Sterimol/L: 9.87248 
 
 Surface and Volume Properties
  Accessible surface: 312.705  Positive charged surface: 180.772  Negative charged surface: 126.397  Volume: 138.375
  Hydrophobic surface: 209.127  Hydrophilic surface: 103.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.