MMsINC Database Search


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MMsINC code: MMs00841776

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Nc1ccccc1C

InChI:

InChI=1/C17H14N2O2/c1-11-6-2-4-8-14(11)18-16-10-13(17(20)21)12-7-3-5-9-15(12)19-16/h2-10H,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7164 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.29532	SlogP: 2.65032	Reactive groups: 0

Topological Properties
Globularity: 0.0241507	Sterimol/B1: 2.37626	Sterimol/B2: 3.60936	Sterimol/B3: 3.74363
Sterimol/B4: 6.71492	Sterimol/L: 14.5129

Surface and Volume Properties
Accessible surface: 506.899	Positive charged surface: 253.937	Negative charged surface: 247.455	Volume: 267.875
Hydrophobic surface: 401.434	Hydrophilic surface: 105.465

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:

MMs00841775
CHEMDIV-ZINC00215760