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CHEMBLOCK-ZINC01681663

 MMsINC code: MMs00528597
Type: Neutral
Formula: C6H8N2O2
SMILES:   O=C1NC(=O)N2C1CCC2
InChI:   InChI=1/C6H8N2O2/c9-5-4-2-1-3-8(4)6(10)7-5/h4H,1-3H2,(H,7,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=17.8234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.58687  SlogP: -0.2994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158921  Sterimol/B1: 2.56862  Sterimol/B2: 3.34866  Sterimol/B3: 3.75534
  Sterimol/B4: 4.23002  Sterimol/L: 8.70604 
 
 Surface and Volume Properties
  Accessible surface: 298.629  Positive charged surface: 203.484  Negative charged surface: 95.1448  Volume: 124.125
  Hydrophobic surface: 161.63  Hydrophilic surface: 136.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.