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ACROSORGANICS-ZINC02585527

 MMsINC code: MMs00014905
Type: Neutral
Formula: C6H9N3
SMILES:   n1c(N)c(N)ccc1C
InChI:   InChI=1/C6H9N3/c1-4-2-3-5(7)6(8)9-4/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)=37.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.159 g/mol  logS: -0.19315  SlogP: 0.55442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182711  Sterimol/B1: 2.0984  Sterimol/B2: 2.51203  Sterimol/B3: 3.62667
  Sterimol/B4: 4.51755  Sterimol/L: 9.4886 
 
 Surface and Volume Properties
  Accessible surface: 307.065  Positive charged surface: 213.816  Negative charged surface: 93.2498  Volume: 124.75
  Hydrophobic surface: 172.123  Hydrophilic surface: 134.942
 
 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


MMs00014906
ACROSORGANICS-ZINC02585527