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NCID-ZINC05542000

 MMsINC code: MMs02472339
Type: Ionized
Formula: C8H11N6O+
SMILES:   O=C(Nc1ncnc2[nH]cnc12)C([NH3+])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)/p+1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.217 g/mol  logS: -1.97947  SlogP: -1.0782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439068  Sterimol/B1: 2.39646  Sterimol/B2: 3.06121  Sterimol/B3: 3.62584
  Sterimol/B4: 6.06688  Sterimol/L: 12.6933 
 
 Surface and Volume Properties
  Accessible surface: 404.66  Positive charged surface: 323.205  Negative charged surface: 81.4549  Volume: 185.625
  Hydrophobic surface: 163.617  Hydrophilic surface: 241.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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MMs02472338
NCID-ZINC05542000