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NCID-ZINC01745753

 MMsINC code: MMs02360675
Type: Neutral
Formula: C17H19N3O3
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)/b11-10+

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Potential Energy
Epot(MMFF94)=-4.03341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.357 g/mol  logS: -4.47904  SlogP: 1.73877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309482  Sterimol/B1: 2.96995  Sterimol/B2: 3.45707  Sterimol/B3: 5.37834
  Sterimol/B4: 6.65488  Sterimol/L: 16.9692 
 
 Surface and Volume Properties
  Accessible surface: 586.44  Positive charged surface: 359.77  Negative charged surface: 226.671  Volume: 300.75
  Hydrophobic surface: 333.388  Hydrophilic surface: 253.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02360676
NCID-ZINC01745753