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NCID-ZINC04802293

 MMsINC code: MMs02407430
Type: Neutral
Formula: C6H12N2O2
SMILES:   O1C(CN(N=O)CC1C)C
InChI:   InChI=1/C6H12N2O2/c1-5-3-8(7-9)4-6(2)10-5/h5-6H,3-4H2,1-2H3/t5-,6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.174 g/mol  logS: -0.73673  SlogP: 0.777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152614  Sterimol/B1: 2.88095  Sterimol/B2: 2.96409  Sterimol/B3: 3.02666
  Sterimol/B4: 5.98876  Sterimol/L: 9.57401 
 
 Surface and Volume Properties
  Accessible surface: 333.347  Positive charged surface: 220.075  Negative charged surface: 113.272  Volume: 139.75
  Hydrophobic surface: 282.303  Hydrophilic surface: 51.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.