MMsINC Database Search


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MMsINC code: MMs00236699

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1ccccc1CC

InChI:

InChI=1/C14H14N2O2/c1-2-10-6-3-4-8-12(10)16-13-11(14(17)18)7-5-9-15-13/h3-9H,2H2,1H3,(H,15,16)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5383 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -2.96386	SlogP: 1.75107	Reactive groups: 0

Topological Properties
Globularity: 0.0323684	Sterimol/B1: 2.15836	Sterimol/B2: 2.62495	Sterimol/B3: 3.38045
Sterimol/B4: 7.60856	Sterimol/L: 12.6702

Surface and Volume Properties
Accessible surface: 450.518	Positive charged surface: 270.02	Negative charged surface: 180.498	Volume: 236.125
Hydrophobic surface: 352.912	Hydrophilic surface: 97.606

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs00236698
ASINEX-ZINC01329535