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CHEMBLOCK-ZINC03885632

 MMsINC code: MMs00540716
Type: Neutral
Formula: C6H8N4O3
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1N=O
InChI:   InChI=1/C6H8N4O3/c1-9-4(7)3(8-13)5(11)10(2)6(9)12/h7H2,1-2H3

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Potential Energy
Epot(MMFF94)=27.4817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -0.74016  SlogP: -0.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345567  Sterimol/B1: 2.37635  Sterimol/B2: 2.3819  Sterimol/B3: 2.5129
  Sterimol/B4: 7.15569  Sterimol/L: 9.50608 
 
 Surface and Volume Properties
  Accessible surface: 336.505  Positive charged surface: 227.356  Negative charged surface: 109.149  Volume: 151.375
  Hydrophobic surface: 200.736  Hydrophilic surface: 135.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.