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NCID-ZINC01722082

 MMsINC code: MMs02346632
Type: Neutral
Formula: C6H9N5O2
SMILES:   O=C1NC(=O)NC=C1N=NN(C)C
InChI:   InChI=1/C6H9N5O2/c1-11(2)10-9-4-3-7-6(13)8-5(4)12/h3H,1-2H3,(H2,7,8,12,13)/b10-9+

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Potential Energy
Epot(MMFF94)=11.1652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.171 g/mol  logS: -0.29089  SlogP: -0.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161181  Sterimol/B1: 2.51337  Sterimol/B2: 2.51548  Sterimol/B3: 2.8995
  Sterimol/B4: 4.88349  Sterimol/L: 12.5645 
 
 Surface and Volume Properties
  Accessible surface: 378.688  Positive charged surface: 269.713  Negative charged surface: 108.975  Volume: 161.375
  Hydrophobic surface: 217.244  Hydrophilic surface: 161.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.