MMsINC Database Search


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MMsINC code: MMs03153367

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O

SMILES:

Clc1cc2cc(n(c2cc1)C)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C17H14ClFN2O/c1-21-15-7-4-13(18)8-12(15)9-16(21)17(22)20-10-11-2-5-14(19)6-3-11/h2-9H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2586 kcal/mol

Physical Properties
Molecular Weight: 316.763 g/mol	logS: -4.66501	SlogP: 4.5264	Reactive groups: 0

Topological Properties
Globularity: 0.0483524	Sterimol/B1: 2.02855	Sterimol/B2: 3.64956	Sterimol/B3: 3.72663
Sterimol/B4: 8.40869	Sterimol/L: 16.3389

Surface and Volume Properties
Accessible surface: 549.182	Positive charged surface: 277.975	Negative charged surface: 266.07	Volume: 287
Hydrophobic surface: 501.925	Hydrophilic surface: 47.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.