MMsINC Database Search


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MMsINC code: MMs00405368

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(C)c(NCc2cccnc2)cc1

InChI:

InChI=1/C14H14N2O2/c1-10-7-12(14(17)18)4-5-13(10)16-9-11-3-2-6-15-8-11/h2-8,16H,9H2,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8279 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -2.08142	SlogP: 1.63202	Reactive groups: 0

Topological Properties
Globularity: 0.0562308	Sterimol/B1: 2.26528	Sterimol/B2: 2.97555	Sterimol/B3: 3.81864
Sterimol/B4: 6.29512	Sterimol/L: 15.625

Surface and Volume Properties
Accessible surface: 466.708	Positive charged surface: 276.599	Negative charged surface: 190.109	Volume: 235.625
Hydrophobic surface: 349.734	Hydrophilic surface: 116.974

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:

MMs00405367
ASINEX-ZINC04935119