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PUBCHEM-ZINC05425028

 MMsINC code: MMs03266310
Type: Neutral
Formula: C8H9N3
SMILES:   [nH]1nnc2cc(C)c(cc12)C
InChI:   InChI=1/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.181 g/mol  logS: -2.1045  SlogP: 1.57474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340769  Sterimol/B1: 2.41123  Sterimol/B2: 2.50582  Sterimol/B3: 2.51275
  Sterimol/B4: 5.70037  Sterimol/L: 10.0027 
 
 Surface and Volume Properties
  Accessible surface: 325.746  Positive charged surface: 172.359  Negative charged surface: 153.388  Volume: 146.5
  Hydrophobic surface: 221.682  Hydrophilic surface: 104.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.