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PUBCHEM-ZINC04099465

 MMsINC code: MMs03091467
Type: Neutral
Formula: C6H11N3O2
SMILES:   O=C(N1CCN(N=O)CC1)C
InChI:   InChI=1/C6H11N3O2/c1-6(10)8-2-4-9(7-11)5-3-8/h2-5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.173 g/mol  logS: -0.01361  SlogP: -0.1681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133626  Sterimol/B1: 2.80077  Sterimol/B2: 3.23415  Sterimol/B3: 3.23629
  Sterimol/B4: 4.38232  Sterimol/L: 10.6657 
 
 Surface and Volume Properties
  Accessible surface: 327.283  Positive charged surface: 213.099  Negative charged surface: 114.183  Volume: 144.75
  Hydrophobic surface: 288.808  Hydrophilic surface: 38.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.