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NCID-ZINC04963606

MMsINC code: MMs02420258

Type: Neutral
Formula: C6H10N6O2
SMILES:   OCC(=O)Nc1c(nc(nc1N)N)N
InChI:   InChI=1/C6H10N6O2/c7-4-3(10-2(14)1-13)5(8)12-6(9)11-4/h13H,1H2,(H,10,14)(H6,7,8,9,11,12)

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Potential Energy
Epot(MMFF94)=31.5764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.186 g/mol  logS: -0.67419  SlogP: -1.846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607648  Sterimol/B1: 2.931  Sterimol/B2: 3.18866  Sterimol/B3: 4.52166
  Sterimol/B4: 4.58177  Sterimol/L: 12.6884 
 
 Surface and Volume Properties
  Accessible surface: 385.038  Positive charged surface: 286.655  Negative charged surface: 98.3835  Volume: 167.875
  Hydrophobic surface: 51.7067  Hydrophilic surface: 333.3313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.