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ACROSORGANICS-ZINC01587409

 MMsINC code: MMs00009596
Type: Neutral
Formula: C4H12N2O
SMILES:   O(CCN)CCN
InChI:   InChI=1/C4H12N2O/c5-1-3-7-4-2-6/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.7486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.153 g/mol  logS: 0.8841  SlogP: -1.0796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142725  Sterimol/B1: 2.28699  Sterimol/B2: 2.7767  Sterimol/B3: 3.04765
  Sterimol/B4: 3.40546  Sterimol/L: 9.50411 
 
 Surface and Volume Properties
  Accessible surface: 315.112  Positive charged surface: 285.268  Negative charged surface: 29.8437  Volume: 116.625
  Hydrophobic surface: 178.944  Hydrophilic surface: 136.168
 
 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


MMs00009597
ACROSORGANICS-ZINC01587409