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PUBCHEM-ZINC06487499

 MMsINC code: MMs03762333
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)=0.132506 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: 0.193786  Sterimol/B1: 2.19785  Sterimol/B2: 2.78978  Sterimol/B3: 2.93399
  Sterimol/B4: 4.67563  Sterimol/L: 7.6948 
 
 Surface and Volume Properties
  Accessible surface: 259.04  Positive charged surface: 196.905  Negative charged surface: 62.1357  Volume: 95.625
  Hydrophobic surface: 81.1074  Hydrophilic surface: 177.9326
 
 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


MMs03762334
PUBCHEM-ZINC06487499