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PUBCHEM-ZINC00331948

 MMsINC code: MMs02656854
Type: Neutral
Formula: C8H7N3
SMILES:   n1nc2c(cccc2)c(N)c1
InChI:   InChI=1/C8H7N3/c9-7-5-10-11-8-4-2-1-3-6(7)8/h1-5H,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4272 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: 1.91377e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0985  Sterimol/B3: 2.49136
  Sterimol/B4: 5.38103  Sterimol/L: 9.93395 
 
 Surface and Volume Properties
  Accessible surface: 312.036  Positive charged surface: 178.586  Negative charged surface: 127.914  Volume: 139.625
  Hydrophobic surface: 208.784  Hydrophilic surface: 103.252
 
 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.