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PUBCHEM-ZINC05825555

 MMsINC code: MMs03402645
Type: Neutral
Formula: C17H21N3O4
SMILES:   O=C1N(C=Nc2c1cccc2)C(CC(C)C)C(=O)NC(C(O)=O)C
InChI:   InChI=1/C17H21N3O4/c1-10(2)8-14(15(21)19-11(3)17(23)24)20-9-18-13-7-5-4-6-12(13)16(20)22/h4-7,9-11,14H,8H2,1-3H3,(H,19,21)(H,23,24)/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -4.03678  SlogP: 1.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143729  Sterimol/B1: 2.29816  Sterimol/B2: 2.50184  Sterimol/B3: 5.20229
  Sterimol/B4: 7.79455  Sterimol/L: 16.1128 
 
 Surface and Volume Properties
  Accessible surface: 577.909  Positive charged surface: 351.662  Negative charged surface: 226.248  Volume: 312.75
  Hydrophobic surface: 352.231  Hydrophilic surface: 225.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03402646
PUBCHEM-ZINC05825555