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PUBCHEM-ZINC05113468

 MMsINC code: MMs03201723
Type: Neutral
Formula: C4H12N2O
SMILES:   OC(CCN)CN
InChI:   InChI=1/C4H12N2O/c5-2-1-4(7)3-6/h4,7H,1-3,5-6H2/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.99074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.153 g/mol  logS: 1.02751  SlogP: -1.3452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129302  Sterimol/B1: 2.30833  Sterimol/B2: 2.79396  Sterimol/B3: 3.09613
  Sterimol/B4: 3.63544  Sterimol/L: 10.4196 
 
 Surface and Volume Properties
  Accessible surface: 296.166  Positive charged surface: 249.188  Negative charged surface: 46.9777  Volume: 112
  Hydrophobic surface: 124.142  Hydrophilic surface: 172.024
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03201724
PUBCHEM-ZINC05113468