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PUBCHEM-ZINC05829624

 MMsINC code: MMs03404680
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6377 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: 0.0638438  Sterimol/B1: 2.5404  Sterimol/B2: 2.94795  Sterimol/B3: 3.49471
  Sterimol/B4: 3.90182  Sterimol/L: 14.0612 
 
 Surface and Volume Properties
  Accessible surface: 393.122  Positive charged surface: 331.312  Negative charged surface: 61.8103  Volume: 165.75
  Hydrophobic surface: 173.405  Hydrophilic surface: 219.717
 
 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


MMs03404681
PUBCHEM-ZINC05829624