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PUBCHEM-ZINC00538510

MMsINC code: MMs02700744

Type: Neutral
Formula: C17H19N5O3
SMILES:   OC1CN(c2n(c3c(n2)N(C)C(=O)N(CC)C3=O)C1)c1ccccc1
InChI:   InChI=1/C17H19N5O3/c1-3-20-15(24)13-14(19(2)17(20)25)18-16-21(9-12(23)10-22(13)16)11-7-5-4-6-8-11/h4-8,12,23H,3,9-10H2,1-2H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=33.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -3.31485  SlogP: 1.694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368121  Sterimol/B1: 2.02838  Sterimol/B2: 4.17834  Sterimol/B3: 5.65341
  Sterimol/B4: 5.6606  Sterimol/L: 16.1413 
 
 Surface and Volume Properties
  Accessible surface: 559.759  Positive charged surface: 385.24  Negative charged surface: 174.52  Volume: 309.625
  Hydrophobic surface: 399.831  Hydrophilic surface: 159.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.