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PUBCHEM-ZINC03797161

 MMsINC code: MMs03076461
Type: Neutral
Formula: C10H12IN5O4
SMILES:   Ic1nn(c2ncnc(N)c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.141 g/mol  logS: -2.12848  SlogP: -1.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850729  Sterimol/B1: 2.18302  Sterimol/B2: 2.43284  Sterimol/B3: 4.76838
  Sterimol/B4: 7.55744  Sterimol/L: 13.7393 
 
 Surface and Volume Properties
  Accessible surface: 505.327  Positive charged surface: 306.11  Negative charged surface: 193.625  Volume: 256.25
  Hydrophobic surface: 224.011  Hydrophilic surface: 281.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03076462
PUBCHEM-ZINC03797161