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CHEMBLOCK-ZINC04342671

 MMsINC code: MMs00547577
Type: Neutral
Formula: C8H9N3
SMILES:   [nH]1nc(c2c1c(N)ccc2)C
InChI:   InChI=1/C8H9N3/c1-5-6-3-2-4-7(9)8(6)11-10-5/h2-4H,9H2,1H3,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.181 g/mol  logS: -1.70187  SlogP: 1.45352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015283  Sterimol/B1: 2.09887  Sterimol/B2: 2.51208  Sterimol/B3: 3.99919
  Sterimol/B4: 4.70363  Sterimol/L: 10.4185 
 
 Surface and Volume Properties
  Accessible surface: 329.064  Positive charged surface: 203.346  Negative charged surface: 120.316  Volume: 145.625
  Hydrophobic surface: 220.146  Hydrophilic surface: 108.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.