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NCID-ZINC01767816

 MMsINC code: MMs02370315
Type: Neutral
Formula: C6H9N3
SMILES:   n1ccc(C)c(N)c1N
InChI:   InChI=1/C6H9N3/c1-4-2-3-9-6(8)5(4)7/h2-3H,7H2,1H3,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -0.04023  SlogP: 0.55442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249962  Sterimol/B1: 2.10033  Sterimol/B2: 2.51187  Sterimol/B3: 3.0151
  Sterimol/B4: 5.59729  Sterimol/L: 9.26832 
 
 Surface and Volume Properties
  Accessible surface: 299.201  Positive charged surface: 219.048  Negative charged surface: 80.1539  Volume: 125.625
  Hydrophobic surface: 171.375  Hydrophilic surface: 127.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02370316
NCID-ZINC01767816