MMsINC Database Search


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MMsINC code: MMs03451883

Type: Neutral
Formula: C₁₇H₁₃NO

SMILES:

Oc1cc2c(nc1\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C17H13NO/c19-17-12-14-8-4-5-9-15(14)18-16(17)11-10-13-6-2-1-3-7-13/h1-12,19H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5327 kcal/mol

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

Topological Properties
Globularity: 0.00135616	Sterimol/B1: 2.13764	Sterimol/B2: 2.17572	Sterimol/B3: 4.09396
Sterimol/B4: 5.12035	Sterimol/L: 16.2617

Surface and Volume Properties
Accessible surface: 496.956	Positive charged surface: 258.678	Negative charged surface: 232.742	Volume: 250.875
Hydrophobic surface: 432.25	Hydrophilic surface: 64.706

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.