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PUBCHEM-ZINC06188183

 MMsINC code: MMs03589405
Type: Neutral
Formula: C17H19N5O3
SMILES:   Oc1ccc(cc1)CC1NC(N(CC(=O)N)C1=O)\C=C\c1[nH]cnc1
InChI:   InChI=1/C17H19N5O3/c18-15(24)9-22-16(6-3-12-8-19-10-20-12)21-14(17(22)25)7-11-1-4-13(23)5-2-11/h1-6,8,10,14,16,21,23H,7,9H2,(H2,18,24)(H,19,20)/b6-3+/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.371 g/mol  logS: -2.23047  SlogP: -0.01703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866999  Sterimol/B1: 2.52343  Sterimol/B2: 4.2827  Sterimol/B3: 4.62953
  Sterimol/B4: 6.20904  Sterimol/L: 15.4718 
 
 Surface and Volume Properties
  Accessible surface: 592.286  Positive charged surface: 403.145  Negative charged surface: 189.142  Volume: 317.625
  Hydrophobic surface: 364.058  Hydrophilic surface: 228.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.