MMsINC Database Search


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MMsINC code: MMs03263272

Type: Neutral
Formula: C₁₈H₁₃NO

SMILES:

Oc1cc2c(nc3c(ccc4c3cccc4)c2C)cc1

InChI:

InChI=1/C18H13NO/c1-11-14-8-6-12-4-2-3-5-15(12)18(14)19-17-9-7-13(20)10-16(11)17/h2-10,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5332 kcal/mol

Physical Properties
Molecular Weight: 259.308 g/mol	logS: -5.80995	SlogP: 4.55522	Reactive groups: 0

Topological Properties
Globularity: 0.00625977	Sterimol/B1: 2.14388	Sterimol/B2: 2.15886	Sterimol/B3: 2.51151
Sterimol/B4: 7.45247	Sterimol/L: 14.7951

Surface and Volume Properties
Accessible surface: 467.26	Positive charged surface: 248.331	Negative charged surface: 197.405	Volume: 255.875
Hydrophobic surface: 395.828	Hydrophilic surface: 71.432

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

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Ions/Tautomers related molecules: no related molecules available.