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SIAL-ZINC05324928

 MMsINC code: MMs03929783
Type: Ionized
Formula: C16H18N3O3-
SMILES:   O=C1N=C(NC(Cc2ccccc2)=C1CCCCC(=O)[O-])N
InChI:   InChI=1/C16H19N3O3/c17-16-18-13(10-11-6-2-1-3-7-11)12(15(22)19-16)8-4-5-9-14(20)21/h1-3,6-7H,4-5,8-10H2,(H,20,21)(H3,17,18,19,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.05727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.338 g/mol  logS: -3.48869  SlogP: 0.23797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974148  Sterimol/B1: 2.097  Sterimol/B2: 3.10098  Sterimol/B3: 4.13658
  Sterimol/B4: 8.86494  Sterimol/L: 15.7947 
 
 Surface and Volume Properties
  Accessible surface: 560.166  Positive charged surface: 331.657  Negative charged surface: 228.509  Volume: 289
  Hydrophobic surface: 313.107  Hydrophilic surface: 247.059
 
 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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MMs03929782
SIAL-ZINC05324928