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NCID-ZINC01582306

 MMsINC code: MMs02239418
Type: Ionized
Formula: C19H19N6O5-
SMILES:   O=C(Nc1cc(n(c1)C)C(=O)[O-])c1n(cc(NC(=O)c2n(cc(NC=O)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)/p-1

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Potential Energy
Epot(MMFF94)=4.62203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.398 g/mol  logS: -1.12353  SlogP: 1.2161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00539452  Sterimol/B1: 2.31923  Sterimol/B2: 2.4173  Sterimol/B3: 2.52919
  Sterimol/B4: 9.77116  Sterimol/L: 21.3791 
 
 Surface and Volume Properties
  Accessible surface: 688.774  Positive charged surface: 453.018  Negative charged surface: 235.756  Volume: 371.125
  Hydrophobic surface: 379.712  Hydrophilic surface: 309.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02239417
NCID-ZINC01582306