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PUBCHEM-ZINC02043297

 MMsINC code: MMs02863995
Type: Neutral
Formula: C3H10N2O
SMILES:   OC(CNN)C
InChI:   InChI=1/C3H10N2O/c1-3(6)2-5-4/h3,5-6H,2,4H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.126 g/mol  logS: 0.6135  SlogP: -1.1695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105748  Sterimol/B1: 2.36531  Sterimol/B2: 2.71966  Sterimol/B3: 2.73351
  Sterimol/B4: 3.91217  Sterimol/L: 9.36407 
 
 Surface and Volume Properties
  Accessible surface: 275.97  Positive charged surface: 212.373  Negative charged surface: 63.5976  Volume: 97.25
  Hydrophobic surface: 107.784  Hydrophilic surface: 168.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.