MMsINC Database Search


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MMsINC code: MMs02249840

Type: Ionized
Formula: C₁₈H₁₂NO₂-

SMILES:

O=C([O-])c1ncc(cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H13NO2/c20-18(21)17-16(14-9-5-2-6-10-14)11-15(12-19-17)13-7-3-1-4-8-13/h1-12H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.171 kcal/mol

Physical Properties
Molecular Weight: 274.299 g/mol	logS: -5.36227	SlogP: 2.7791	Reactive groups: 0

Topological Properties
Globularity: 0.0909347	Sterimol/B1: 2.72602	Sterimol/B2: 3.27179	Sterimol/B3: 3.74795
Sterimol/B4: 6.09486	Sterimol/L: 14.6388

Surface and Volume Properties
Accessible surface: 510.641	Positive charged surface: 258.281	Negative charged surface: 243.963	Volume: 267.875
Hydrophobic surface: 417.961	Hydrophilic surface: 92.68

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02249839
NCID-ZINC01595559