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PUBCHEM-ZINC06488629

 MMsINC code: MMs03763366
Type: Neutral
Formula: C6H13N3O2
SMILES:   O=C(N)C1NC(NO)CC1C
InChI:   InChI=1/C6H13N3O2/c1-3-2-4(9-11)8-5(3)6(7)10/h3-5,8-9,11H,2H2,1H3,(H2,7,10)/t3-,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=33.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.189 g/mol  logS: 0.23433  SlogP: -1.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195617  Sterimol/B1: 2.32464  Sterimol/B2: 2.80995  Sterimol/B3: 3.55688
  Sterimol/B4: 6.00647  Sterimol/L: 9.88265 
 
 Surface and Volume Properties
  Accessible surface: 343.322  Positive charged surface: 252.217  Negative charged surface: 91.1043  Volume: 148.875
  Hydrophobic surface: 121.168  Hydrophilic surface: 222.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.