MMsINC Database Search


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MMsINC code: MMs02382509

Type: Ionized
Formula: C₁₆H₁₂NO₂-

SMILES:

O=C([O-])c1c2c(nc3c1cccc3C)c(ccc2)C

InChI:

InChI=1/C16H13NO2/c1-9-5-3-7-11-13(16(18)19)12-8-4-6-10(2)15(12)17-14(9)11/h3-8H,1-2H3,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9612 kcal/mol

Physical Properties
Molecular Weight: 250.277 g/mol	logS: -4.37089	SlogP: 2.36834	Reactive groups: 0

Topological Properties
Globularity: 0.0240798	Sterimol/B1: 1.969	Sterimol/B2: 2.86221	Sterimol/B3: 2.88158
Sterimol/B4: 8.23208	Sterimol/L: 12.2417

Surface and Volume Properties
Accessible surface: 448.46	Positive charged surface: 219.212	Negative charged surface: 218.865	Volume: 243
Hydrophobic surface: 360.786	Hydrophilic surface: 87.674

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:

MMs02382508
NCID-ZINC04087069