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NCID-ZINC01582306

 MMsINC code: MMs02239417
Type: Neutral
Formula: C19H20N6O5
SMILES:   OC(=O)c1n(cc(NC(=O)c2n(cc(NC(=O)c3n(cc(NC=O)c3)C)c2)C)c1)C
InChI:   InChI=1/C19H20N6O5/c1-23-7-11(20-10-26)4-14(23)17(27)21-12-5-15(24(2)8-12)18(28)22-13-6-16(19(29)30)25(3)9-13/h4-10H,1-3H3,(H,20,26)(H,21,27)(H,22,28)(H,29,30)

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Potential Energy
Epot(MMFF94)=41.6396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.406 g/mol  logS: -0.86308  SlogP: 2.5508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0042019  Sterimol/B1: 2.26042  Sterimol/B2: 2.29349  Sterimol/B3: 2.58507
  Sterimol/B4: 9.58133  Sterimol/L: 21.5947 
 
 Surface and Volume Properties
  Accessible surface: 682.106  Positive charged surface: 486.524  Negative charged surface: 195.582  Volume: 368.375
  Hydrophobic surface: 373.476  Hydrophilic surface: 308.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02239418
NCID-ZINC01582306