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NCID-ZINC05542000

 MMsINC code: MMs02472338
Type: Neutral
Formula: C8H10N6O
SMILES:   O=C(Nc1ncnc2[nH]cnc12)C(N)C
InChI:   InChI=1/C8H10N6O/c1-4(9)8(15)14-7-5-6(11-2-10-5)12-3-13-7/h2-4H,9H2,1H3,(H2,10,11,12,13,14,15)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=48.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.209 g/mol  logS: -2.00386  SlogP: -0.3614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356331  Sterimol/B1: 2.46419  Sterimol/B2: 2.95337  Sterimol/B3: 3.5537
  Sterimol/B4: 6.12593  Sterimol/L: 12.6444 
 
 Surface and Volume Properties
  Accessible surface: 398.638  Positive charged surface: 311.65  Negative charged surface: 86.9881  Volume: 182.625
  Hydrophobic surface: 166.056  Hydrophilic surface: 232.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02472339
NCID-ZINC05542000