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PUBCHEM-ZINC03871336

 MMsINC code: MMs03080397
Type: Neutral
Formula: C11H14IN5O2
SMILES:   Ic1c2c(ncnc2N)n(c1)C1CC(N)C(O)C1O
InChI:   InChI=1/C11H14IN5O2/c12-4-2-17(6-1-5(13)8(18)9(6)19)11-7(4)10(14)15-3-16-11/h2-3,5-6,8-9,18-19H,1,13H2,(H2,14,15,16)/t5-,6-,8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=54.0898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.17 g/mol  logS: -2.36926  SlogP: -0.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110976  Sterimol/B1: 3.68417  Sterimol/B2: 3.93473  Sterimol/B3: 4.38656
  Sterimol/B4: 6.1843  Sterimol/L: 13.5093 
 
 Surface and Volume Properties
  Accessible surface: 480.777  Positive charged surface: 292.606  Negative charged surface: 183.158  Volume: 256.25
  Hydrophobic surface: 226.118  Hydrophilic surface: 254.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03080398
PUBCHEM-ZINC03871336