MMsINC Database Search


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MMsINC code: MMs02327729

Type: Ionized
Formula: C₁₈H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1c1c3c([nH]c1cc2C)cccc3)C

InChI:

InChI=1/C18H14N2O2/c1-9-7-14-15(11-5-3-4-6-13(11)20-14)16-12(18(21)22)8-10(2)19-17(9)16/h3-8,20H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4543 kcal/mol

Physical Properties
Molecular Weight: 289.314 g/mol	logS: -4.81371	SlogP: 2.84964	Reactive groups: 0

Topological Properties
Globularity: 0.024467	Sterimol/B1: 2.45818	Sterimol/B2: 2.53147	Sterimol/B3: 3.68793
Sterimol/B4: 8.49703	Sterimol/L: 14.2988

Surface and Volume Properties
Accessible surface: 497.527	Positive charged surface: 258.926	Negative charged surface: 225.253	Volume: 271.25
Hydrophobic surface: 398.632	Hydrophilic surface: 98.895

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:

MMs02327728
NCID-ZINC01697057