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PUBCHEM-ZINC01439372

 MMsINC code: MMs02805802
Type: Neutral
Formula: C9H9N3
SMILES:   [nH]1c2c(cc(cc2)C(N)=N)cc1
InChI:   InChI=1/C9H9N3/c10-9(11)7-1-2-8-6(5-7)3-4-12-8/h1-5,12H,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -2.12766  SlogP: 1.45197  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61026e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09818  Sterimol/B3: 2.96248
  Sterimol/B4: 5.13189  Sterimol/L: 11.7953 
 
 Surface and Volume Properties
  Accessible surface: 341.818  Positive charged surface: 189.197  Negative charged surface: 146.534  Volume: 157.375
  Hydrophobic surface: 178.242  Hydrophilic surface: 163.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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


MMs02805803
PUBCHEM-ZINC01439372