MMsINC Database Search


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MMsINC code: MMs02175522

Type: Neutral
Formula: C₁₇H₁₂FNO

SMILES:

Fc1ccc(\N=C\c2c3c(ccc2O)cccc3)cc1

InChI:

InChI=1/C17H12FNO/c18-13-6-8-14(9-7-13)19-11-16-15-4-2-1-3-12(15)5-10-17(16)20/h1-11,20H/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2145 kcal/mol

Physical Properties
Molecular Weight: 265.287 g/mol	logS: -5.12053	SlogP: 4.4351	Reactive groups: 0

Topological Properties
Globularity: 0.0298646	Sterimol/B1: 2.62655	Sterimol/B2: 3.11489	Sterimol/B3: 3.14879
Sterimol/B4: 6.93077	Sterimol/L: 15.0336

Surface and Volume Properties
Accessible surface: 493.336	Positive charged surface: 255.217	Negative charged surface: 227.047	Volume: 254.75
Hydrophobic surface: 444.523	Hydrophilic surface: 48.813

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.