MMsINC Database Search


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MMsINC code: MMs00224581

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1ccc(cc1C)C

InChI:

InChI=1/C14H14N2O2/c1-9-5-6-12(10(2)8-9)16-13-11(14(17)18)4-3-7-15-13/h3-8H,1-2H3,(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)=33.6854 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -2.92256	SlogP: 1.80554	Reactive groups: 0

Topological Properties
Globularity: 0.0105628	Sterimol/B1: 2.27914	Sterimol/B2: 2.52121	Sterimol/B3: 3.78534
Sterimol/B4: 5.67092	Sterimol/L: 13.7316

Surface and Volume Properties
Accessible surface: 462.145	Positive charged surface: 272.795	Negative charged surface: 189.35	Volume: 234
Hydrophobic surface: 378.547	Hydrophilic surface: 83.598

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:

MMs00224580
ASINEX-ZINC00930769