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PUBCHEM-ZINC05830206

 MMsINC code: MMs03405063
Type: Neutral
Formula: C6H17N3O2
SMILES:   OC(CNCC(O)CN)CN
InChI:   InChI=1/C6H17N3O2/c7-1-5(10)3-9-4-6(11)2-8/h5-6,9-11H,1-4,7-8H2/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.221 g/mol  logS: 1.66488  SlogP: -2.7848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668326  Sterimol/B1: 2.55203  Sterimol/B2: 2.59681  Sterimol/B3: 3.73451
  Sterimol/B4: 3.83089  Sterimol/L: 14.0944 
 
 Surface and Volume Properties
  Accessible surface: 399.845  Positive charged surface: 335.105  Negative charged surface: 64.7402  Volume: 167.5
  Hydrophobic surface: 170.06  Hydrophilic surface: 229.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03405064
PUBCHEM-ZINC05830206