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NCID-ZINC04824959

 MMsINC code: MMs02410438
Type: Neutral
Formula: C20H17IN4O2
SMILES:   IC12C3N(c4c1cccc4)C(=N)C(O)C1C3N(c3c1cccc3)C(=N)C2O
InChI:   InChI=1/C20H17IN4O2/c21-20-10-6-2-4-8-12(10)25-16(20)14-13(15(26)18(25)22)9-5-1-3-7-11(9)24(14)19(23)17(20)27/h1-8,13-17,22-23,26-27H/b22-18+,23-19-/t13-,14+,15+,16+,17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.286 g/mol  logS: -5.65464  SlogP: 2.49294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067326  Sterimol/B1: 3.24021  Sterimol/B2: 3.67277  Sterimol/B3: 4.9561
  Sterimol/B4: 7.81159  Sterimol/L: 14.912 
 
 Surface and Volume Properties
  Accessible surface: 550.852  Positive charged surface: 283.399  Negative charged surface: 267.453  Volume: 346.875
  Hydrophobic surface: 403.517  Hydrophilic surface: 147.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.