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BACHEM-ZINC01555345

 MMsINC code: MMs00482177
Type: Neutral
Formula: C3H8N2O
SMILES:   O=C(N)CNC
InChI:   InChI=1/C3H8N2O/c1-5-2-3(4)6/h5H,2H2,1H3,(H2,4,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.11 g/mol  logS: 0.36396  SlogP: -1.3089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623783  Sterimol/B1: 2.2655  Sterimol/B2: 2.46171  Sterimol/B3: 2.52948
  Sterimol/B4: 3.4897  Sterimol/L: 9.32577 
 
 Surface and Volume Properties
  Accessible surface: 260.862  Positive charged surface: 213.705  Negative charged surface: 47.1575  Volume: 90
  Hydrophobic surface: 123.727  Hydrophilic surface: 137.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.