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PUBCHEM-ZINC05829761

 MMsINC code: MMs03404747
Type: Neutral
Formula: C4H12N2O2
SMILES:   OCC(N)C(N)CO
InChI:   InChI=1/C4H12N2O2/c5-3(1-7)4(6)2-8/h3-4,7-8H,1-2,5-6H2/t3-,4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.152 g/mol  logS: 1.43182  SlogP: -2.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14114  Sterimol/B1: 2.7234  Sterimol/B2: 3.08998  Sterimol/B3: 3.58035
  Sterimol/B4: 4.02716  Sterimol/L: 10.3409 
 
 Surface and Volume Properties
  Accessible surface: 300.857  Positive charged surface: 235.306  Negative charged surface: 65.5504  Volume: 118.875
  Hydrophobic surface: 96.4029  Hydrophilic surface: 204.4541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03404748
PUBCHEM-ZINC05829761