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NCID-ZINC01634750

 MMsINC code: MMs02278697
Type: Neutral
Formula: C5H6N4O2
SMILES:   O=C1NC(=O)C2NN=NC12C
InChI:   InChI=1/C5H6N4O2/c1-5-2(7-9-8-5)3(10)6-4(5)11/h2H,1H3,(H,7,8)(H,6,10,11)/t2-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=117.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.129 g/mol  logS: -0.51202  SlogP: -1.2595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.418966  Sterimol/B1: 2.00384  Sterimol/B2: 2.51538  Sterimol/B3: 4.20887
  Sterimol/B4: 4.9102  Sterimol/L: 8.05376 
 
 Surface and Volume Properties
  Accessible surface: 288.081  Positive charged surface: 137.279  Negative charged surface: 150.802  Volume: 119.25
  Hydrophobic surface: 84.336  Hydrophilic surface: 203.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.