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CHEMSTAR-ZINC04059749

 MMsINC code: MMs01090715
Type: Neutral
Formula: C6H8N4O3
SMILES:   O=C1N(C)C(=O)NC(NC)=C1N=O
InChI:   InChI=1/C6H8N4O3/c1-7-4-3(9-13)5(11)10(2)6(12)8-4/h7H,1-2H3,(H,8,12)

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Potential Energy
Epot(MMFF94)=15.4841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -0.92173  SlogP: -0.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0262779  Sterimol/B1: 2.42307  Sterimol/B2: 2.53923  Sterimol/B3: 3.5225
  Sterimol/B4: 5.88881  Sterimol/L: 10.9671 
 
 Surface and Volume Properties
  Accessible surface: 348.623  Positive charged surface: 238.039  Negative charged surface: 110.585  Volume: 152.125
  Hydrophobic surface: 214.994  Hydrophilic surface: 133.629
 
 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.