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BACHEM-ZINC02561039

 MMsINC code: MMs00484130
Type: Neutral
Formula: C4H10N2O
SMILES:   O=C(N(C)C)CN
InChI:   InChI=1/C4H10N2O/c1-6(2)4(7)3-5/h3,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.137 g/mol  logS: 0.65152  SlogP: -0.9667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080522  Sterimol/B1: 2.34205  Sterimol/B2: 2.41522  Sterimol/B3: 2.61094
  Sterimol/B4: 4.29549  Sterimol/L: 9.36053 
 
 Surface and Volume Properties
  Accessible surface: 279.614  Positive charged surface: 242.781  Negative charged surface: 36.8334  Volume: 109.125
  Hydrophobic surface: 180.518  Hydrophilic surface: 99.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00484131
BACHEM-ZINC02561039