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MAYBRIDGE-ZINC03880803

 MMsINC code: MMs02162341
Type: Neutral
Formula: C5H8N2O
SMILES:   OCc1ncn(c1)C
InChI:   InChI=1/C5H8N2O/c1-7-2-5(3-8)6-4-7/h2,4,8H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: 0.19295  SlogP: 0.538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393011  Sterimol/B1: 2.37357  Sterimol/B2: 2.45536  Sterimol/B3: 2.51283
  Sterimol/B4: 4.25812  Sterimol/L: 9.73433 
 
 Surface and Volume Properties
  Accessible surface: 295.423  Positive charged surface: 244.81  Negative charged surface: 50.6127  Volume: 113
  Hydrophobic surface: 199.279  Hydrophilic surface: 96.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.