MMsINC Database Search


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MMsINC code: MMs00131531

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cc(cc2)CC)-c1ccncc1

InChI:

InChI=1/C17H14N2O2/c1-2-11-3-4-15-13(9-11)14(17(20)21)10-16(19-15)12-5-7-18-8-6-12/h3-10H,2H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8947 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.32945	SlogP: 2.22267	Reactive groups: 0

Topological Properties
Globularity: 0.0295629	Sterimol/B1: 2.14487	Sterimol/B2: 3.56999	Sterimol/B3: 3.85129
Sterimol/B4: 6.0681	Sterimol/L: 15.7336

Surface and Volume Properties
Accessible surface: 512.328	Positive charged surface: 297.855	Negative charged surface: 203.923	Volume: 266.875
Hydrophobic surface: 370.138	Hydrophilic surface: 142.19

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

MMs00131530
ASINEX-ZINC00416402