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NCID-ZINC05392849

 MMsINC code: MMs02458491
Type: Ionized
Formula: C16H17N6O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2nc(nc(Nc3ccccc3)c2nc1)N
InChI:   InChI=1/C16H17N6O4/c17-16-20-13(19-8-4-2-1-3-5-8)10-14(21-16)22(7-18-10)15-12(25)11(24)9(6-23)26-15/h1-5,7,9,11-12,15,23-24H,6H2,(H3,17,19,20,21)/q-1/t9-,11+,12-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.35 g/mol  logS: -3.25626  SlogP: 0.2973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436925  Sterimol/B1: 3.62727  Sterimol/B2: 3.81949  Sterimol/B3: 3.96618
  Sterimol/B4: 6.55961  Sterimol/L: 17.642 
 
 Surface and Volume Properties
  Accessible surface: 582.076  Positive charged surface: 379.744  Negative charged surface: 202.332  Volume: 311.25
  Hydrophobic surface: 326.861  Hydrophilic surface: 255.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:


MMs02458490
NCID-ZINC05392849