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PUBCHEM-ZINC05163085

 MMsINC code: MMs03218640
Type: Ionized
Formula: C10H11IN5O4-
SMILES:   Ic1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C10H11IN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-18H,1H2,(H2,12,14,15)/q-1/t3-,5-,6-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.133 g/mol  logS: -2.62746  SlogP: -0.8417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.079882  Sterimol/B1: 2.42741  Sterimol/B2: 3.43971  Sterimol/B3: 4.09676
  Sterimol/B4: 7.4082  Sterimol/L: 13.3891 
 
 Surface and Volume Properties
  Accessible surface: 494.043  Positive charged surface: 259.444  Negative charged surface: 234.599  Volume: 251
  Hydrophobic surface: 242.961  Hydrophilic surface: 251.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03218639
PUBCHEM-ZINC05163085