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PUBCHEM-ZINC05116956

 MMsINC code: MMs03204600
Type: Neutral
Formula: C11H12IN3O4
SMILES:   ICC1OC(C(O)C1O)c1c2NC=NC(=O)c2[nH]c1
InChI:   InChI=1/C11H12IN3O4/c12-1-5-8(16)9(17)10(19-5)4-2-13-7-6(4)14-3-15-11(7)18/h2-3,5,8-10,13,16-17H,1H2,(H,14,15,18)/t5-,8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=55.7351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.138 g/mol  logS: -2.3521  SlogP: 0.3009  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0903019  Sterimol/B1: 2.55987  Sterimol/B2: 2.82015  Sterimol/B3: 4.95933
  Sterimol/B4: 6.11773  Sterimol/L: 13.5689 
 
 Surface and Volume Properties
  Accessible surface: 485.366  Positive charged surface: 269.876  Negative charged surface: 215.49  Volume: 247.625
  Hydrophobic surface: 228.412  Hydrophilic surface: 256.954
 
 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: no related molecules available.