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NCID-ZINC01698997

 MMsINC code: MMs02329214
Type: Neutral
Formula: C7H8N4O2
SMILES:   O=C1N(C)C(=O)Nc2n(ncc12)C
InChI:   InChI=1/C7H8N4O2/c1-10-6(12)4-3-8-11(2)5(4)9-7(10)13/h3H,1-2H3,(H,9,13)

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Potential Energy
Epot(MMFF94)=7.94371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.167 g/mol  logS: -0.47322  SlogP: 0.3968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244668  Sterimol/B1: 2.09678  Sterimol/B2: 2.51295  Sterimol/B3: 3.36546
  Sterimol/B4: 5.42832  Sterimol/L: 10.9627 
 
 Surface and Volume Properties
  Accessible surface: 346.727  Positive charged surface: 253.259  Negative charged surface: 93.4671  Volume: 154.5
  Hydrophobic surface: 222.357  Hydrophilic surface: 124.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.