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OAKWOOD-ZINC02549368

 MMsINC code: MMs02545713
Type: Neutral
Formula: C5H8N2O
SMILES:   OCCc1cn[nH]c1
InChI:   InChI=1/C5H8N2O/c8-2-1-5-3-6-7-4-5/h3-4,8H,1-2H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.132 g/mol  logS: 0.34659  SlogP: -0.05553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120285  Sterimol/B1: 2.52429  Sterimol/B2: 2.70503  Sterimol/B3: 2.80494
  Sterimol/B4: 4.70161  Sterimol/L: 9.78544 
 
 Surface and Volume Properties
  Accessible surface: 288.013  Positive charged surface: 215.04  Negative charged surface: 72.9724  Volume: 111
  Hydrophobic surface: 147.647  Hydrophilic surface: 140.366
 
 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.