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MMsINC code: MMs02360756

Type: Ionized
Formula: C₁₄H₁₃N₂O₂-

SMILES:

O=C([O-])c1ccc(NCc2cc(N)ccc2)cc1

InChI:

InChI=1/C14H14N2O2/c15-12-3-1-2-10(8-12)9-16-13-6-4-11(5-7-13)14(17)18/h1-8,16H,9,15H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6354 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -2.89997	SlogP: 1.5108	Reactive groups: 0

Topological Properties
Globularity: 0.0711877	Sterimol/B1: 2.36168	Sterimol/B2: 2.43117	Sterimol/B3: 4.10165
Sterimol/B4: 4.92585	Sterimol/L: 15.8305

Surface and Volume Properties
Accessible surface: 482.936	Positive charged surface: 266.564	Negative charged surface: 216.371	Volume: 234.875
Hydrophobic surface: 312.006	Hydrophilic surface: 170.93

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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:

MMs02360755
NCID-ZINC01746118