MMsINC Database Search


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MMsINC code: MMs00138325

Type: Ionized
Formula: C₁₅H₁₂NO₂-

SMILES:

O=C([O-])c1cc(N2Cc3c(C2)cccc3)ccc1

InChI:

InChI=1/C15H13NO2/c17-15(18)11-6-3-7-14(8-11)16-9-12-4-1-2-5-13(12)10-16/h1-8H,9-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4076 kcal/mol

Physical Properties
Molecular Weight: 238.266 g/mol	logS: -3.43244	SlogP: 2.1031	Reactive groups: 0

Topological Properties
Globularity: 0.00981819	Sterimol/B1: 2.38523	Sterimol/B2: 2.3916	Sterimol/B3: 3.90862
Sterimol/B4: 5.14487	Sterimol/L: 14.7507

Surface and Volume Properties
Accessible surface: 453.923	Positive charged surface: 241.345	Negative charged surface: 212.578	Volume: 233.375
Hydrophobic surface: 355.8	Hydrophilic surface: 98.123

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00138324
ASINEX-ZINC00532366