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ENAMINE-ZINC02650686

 MMsINC code: MMs01275183
Type: Neutral
Formula: C6H8N2O2
SMILES:   OC(=O)c1nccn1CC
InChI:   InChI=1/C6H8N2O2/c1-2-8-4-3-7-5(8)6(9)10/h3-4H,2H2,1H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=13.4161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.01154  SlogP: 0.8676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135565  Sterimol/B1: 2.11701  Sterimol/B2: 2.55765  Sterimol/B3: 3.38571
  Sterimol/B4: 6.13397  Sterimol/L: 8.86412 
 
 Surface and Volume Properties
  Accessible surface: 311.322  Positive charged surface: 215.837  Negative charged surface: 95.4851  Volume: 130.625
  Hydrophobic surface: 166.139  Hydrophilic surface: 145.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01275184
ENAMINE-ZINC02650686