MMsINC Database Search


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MMsINC code: MMs00756560

Type: Tautomer
Formula: C₁₇H₁₃NO

SMILES:

Oc1ccccc1\C=C/c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H13NO/c19-17-8-4-2-6-14(17)10-12-15-11-9-13-5-1-3-7-16(13)18-15/h1-12,19H/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1105 kcal/mol

Physical Properties
Molecular Weight: 247.297 g/mol	logS: -4.01167	SlogP: 4.1108	Reactive groups: 0

Topological Properties
Globularity: 0.153041	Sterimol/B1: 3.06789	Sterimol/B2: 3.25911	Sterimol/B3: 4.28269
Sterimol/B4: 6.29903	Sterimol/L: 12.5305

Surface and Volume Properties
Accessible surface: 461.258	Positive charged surface: 263.339	Negative charged surface: 194.748	Volume: 249
Hydrophobic surface: 403.681	Hydrophilic surface: 57.577

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs00756559
CHEMBRIDGE-ZINC03882963