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PUBCHEM-ZINC05940612

 MMsINC code: MMs03454000
Type: Neutral
Formula: C9H15N3
SMILES:   n1ccccc1CCNCCN
InChI:   InChI=1/C9H15N3/c10-5-8-11-7-4-9-3-1-2-6-12-9/h1-3,6,11H,4-5,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.24 g/mol  logS: 0.22701  SlogP: 0.17237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419825  Sterimol/B1: 2.37448  Sterimol/B2: 3.03646  Sterimol/B3: 3.75696
  Sterimol/B4: 4.62839  Sterimol/L: 14.3663 
 
 Surface and Volume Properties
  Accessible surface: 408.838  Positive charged surface: 320.276  Negative charged surface: 88.5622  Volume: 180.125
  Hydrophobic surface: 317.094  Hydrophilic surface: 91.744
 
 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


MMs03454001
PUBCHEM-ZINC05940612