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PUBCHEM-ZINC00004308

 MMsINC code: MMs02625819
Type: Neutral
Formula: C6H8N2O2
SMILES:   O=C1N2CC(=O)NC2CC1
InChI:   InChI=1/C6H8N2O2/c9-5-3-8-4(7-5)1-2-6(8)10/h4H,1-3H2,(H,7,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.3967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.142 g/mol  logS: -0.09179  SlogP: -0.9353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151316  Sterimol/B1: 2.466  Sterimol/B2: 2.50676  Sterimol/B3: 3.23757
  Sterimol/B4: 5.33448  Sterimol/L: 9.19525 
 
 Surface and Volume Properties
  Accessible surface: 303.239  Positive charged surface: 207.161  Negative charged surface: 96.0776  Volume: 125.5
  Hydrophobic surface: 156.203  Hydrophilic surface: 147.036
 
 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.