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PUBCHEM-ZINC06487388

 MMsINC code: MMs03762225
Type: Neutral
Formula: C3H10N2O
SMILES:   OC(N)C(N)C
InChI:   InChI=1/C3H10N2O/c1-2(4)3(5)6/h2-3,6H,4-5H2,1H3/t2-,3-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.18736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.126 g/mol  logS: 1.02134  SlogP: -1.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301684  Sterimol/B1: 2.01221  Sterimol/B2: 3.01384  Sterimol/B3: 3.11155
  Sterimol/B4: 4.61767  Sterimol/L: 7.92939 
 
 Surface and Volume Properties
  Accessible surface: 255.345  Positive charged surface: 192.081  Negative charged surface: 63.2644  Volume: 95.5
  Hydrophobic surface: 80.8067  Hydrophilic surface: 174.5383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03762226
PUBCHEM-ZINC06487388