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NCID-ZINC01560473

 MMsINC code: MMs02222874
Type: Neutral
Formula: C3H10N2O
SMILES:   OCCNNC
InChI:   InChI=1/C3H10N2O/c1-4-5-2-3-6/h4-6H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.126 g/mol  logS: 1.32934  SlogP: -1.2973  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925921  Sterimol/B1: 2.54155  Sterimol/B2: 2.62682  Sterimol/B3: 2.7153
  Sterimol/B4: 3.4665  Sterimol/L: 9.58024 
 
 Surface and Volume Properties
  Accessible surface: 281.745  Positive charged surface: 252.073  Negative charged surface: 29.6721  Volume: 99.75
  Hydrophobic surface: 187.274  Hydrophilic surface: 94.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.