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PUBCHEM-ZINC05896726

 MMsINC code: MMs03433879
Type: Ionized
Formula: C17H20N3O4-
SMILES:   O=C1N(C=Nc2c1cccc2)C(CCCC)C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C17H21N3O4/c1-3-4-9-14(15(21)19-11(2)17(23)24)20-10-18-13-8-6-5-7-12(13)16(20)22/h5-8,10-11,14H,3-4,9H2,1-2H3,(H,19,21)(H,23,24)/p-1/t11-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.364 g/mol  logS: -4.29723  SlogP: 0.6156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134425  Sterimol/B1: 2.44052  Sterimol/B2: 3.57363  Sterimol/B3: 4.17785
  Sterimol/B4: 9.81705  Sterimol/L: 15.7282 
 
 Surface and Volume Properties
  Accessible surface: 591.624  Positive charged surface: 349.879  Negative charged surface: 241.746  Volume: 314.875
  Hydrophobic surface: 384.395  Hydrophilic surface: 207.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03433878
PUBCHEM-ZINC05896726