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PUBCHEM-ZINC06549190

 MMsINC code: MMs03792184
Type: Neutral
Formula: C10H14IN5O4
SMILES:   IC1NN(c2ncnc(N)c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H14IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-7,10,15,17-19H,1H2,(H2,12,13,14)/t3-,5+,6+,7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.157 g/mol  logS: -1.39489  SlogP: -1.6485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552887  Sterimol/B1: 2.53717  Sterimol/B2: 2.85592  Sterimol/B3: 3.42479
  Sterimol/B4: 7.38483  Sterimol/L: 13.3302 
 
 Surface and Volume Properties
  Accessible surface: 497.999  Positive charged surface: 330.492  Negative charged surface: 167.507  Volume: 257.125
  Hydrophobic surface: 233.481  Hydrophilic surface: 264.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.