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PUBCHEM-ZINC05116857

 MMsINC code: MMs03204515
Type: Neutral
Formula: C6H11N3
SMILES:   [nH]1cncc1CCCN
InChI:   InChI=1/C6H11N3/c7-3-1-2-6-4-8-5-9-6/h4-5H,1-3,7H2,(H,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.91988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.175 g/mol  logS: -0.07018  SlogP: 0.30097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102308  Sterimol/B1: 2.48974  Sterimol/B2: 2.49143  Sterimol/B3: 3.39828
  Sterimol/B4: 4.28929  Sterimol/L: 11.3754 
 
 Surface and Volume Properties
  Accessible surface: 327.367  Positive charged surface: 283.043  Negative charged surface: 44.3245  Volume: 133.375
  Hydrophobic surface: 210.484  Hydrophilic surface: 116.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03204516
PUBCHEM-ZINC05116857