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NCID-ZINC01745753

 MMsINC code: MMs02360676
Type: Ionized
Formula: C17H18N3O3-
SMILES:   O=C1NC(=NC(\C=C\C(=O)[O-])=C1CCCCc1ccccc1)N
InChI:   InChI=1/C17H19N3O3/c18-17-19-14(10-11-15(21)22)13(16(23)20-17)9-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,10-11H,4-5,8-9H2,(H,21,22)(H3,18,19,20,23)/p-1/b11-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.349 g/mol  logS: -4.73949  SlogP: 0.40407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285932  Sterimol/B1: 2.89604  Sterimol/B2: 3.39632  Sterimol/B3: 5.02605
  Sterimol/B4: 6.61693  Sterimol/L: 17.2334 
 
 Surface and Volume Properties
  Accessible surface: 587.111  Positive charged surface: 342.642  Negative charged surface: 244.469  Volume: 300.875
  Hydrophobic surface: 325.657  Hydrophilic surface: 261.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02360675
NCID-ZINC01745753