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NCID-ZINC04797518

 MMsINC code: MMs02406959
Type: Neutral
Formula: C6H8N4O3
SMILES:   O=C1NC(=O)N(CC)C(N)=C1N=O
InChI:   InChI=1/C6H8N4O3/c1-2-10-4(7)3(9-13)5(11)8-6(10)12/h2,7H2,1H3,(H,8,11,12)

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Potential Energy
Epot(MMFF94)=18.4914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -1.17336  SlogP: -0.5477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092403  Sterimol/B1: 2.07602  Sterimol/B2: 3.41287  Sterimol/B3: 4.16279
  Sterimol/B4: 4.17664  Sterimol/L: 10.6473 
 
 Surface and Volume Properties
  Accessible surface: 333.815  Positive charged surface: 190.325  Negative charged surface: 143.491  Volume: 149.125
  Hydrophobic surface: 140.938  Hydrophilic surface: 192.877
 
 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.