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NCID-ZINC01623765

 MMsINC code: MMs02271037
Type: Neutral
Formula: C11H13IN4O5
SMILES:   Ic1c2c(n(c1)C1OC(CO)C(O)C1O)C(=O)NN=C2N
InChI:   InChI=1/C11H13IN4O5/c12-3-1-16(6-5(3)9(13)14-15-10(6)20)11-8(19)7(18)4(2-17)21-11/h1,4,7-8,11,17-19H,2H2,(H2,13,14)(H,15,20)/t4-,7-,8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=96.7892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.152 g/mol  logS: -1.18492  SlogP: -1.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596204  Sterimol/B1: 2.99377  Sterimol/B2: 3.09613  Sterimol/B3: 4.39332
  Sterimol/B4: 5.86739  Sterimol/L: 13.7982 
 
 Surface and Volume Properties
  Accessible surface: 501.898  Positive charged surface: 289.407  Negative charged surface: 212.492  Volume: 265.625
  Hydrophobic surface: 200.674  Hydrophilic surface: 301.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.