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ACROSORGANICS-ZINC02026692

 MMsINC code: MMs00012433
Type: Neutral
Formula: C6H16N2O
SMILES:   O(CCNC)CCNC
InChI:   InChI=1/C6H16N2O/c1-7-3-5-9-6-4-8-2/h7-8H,3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.207 g/mol  logS: 0.73294  SlogP: -0.5582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833662  Sterimol/B1: 2.21759  Sterimol/B2: 2.58727  Sterimol/B3: 3.24918
  Sterimol/B4: 4.82214  Sterimol/L: 12.3228 
 
 Surface and Volume Properties
  Accessible surface: 375.363  Positive charged surface: 360.56  Negative charged surface: 14.8028  Volume: 152.375
  Hydrophobic surface: 326.846  Hydrophilic surface: 48.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00012434
ACROSORGANICS-ZINC02026692