MMsINC Database Search


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MMsINC code: MMs01809344

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)c2ccc(F)cc2)cc1

InChI:

InChI=1/C17H14ClFN2O/c18-13-3-6-16-15(9-13)12(10-21-16)7-8-20-17(22)11-1-4-14(19)5-2-11/h1-6,9-10,21H,7-8H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2482 kcal/mol

Physical Properties
Molecular Weight: 316.763 g/mol	logS: -4.67955	SlogP: 3.93287	Reactive groups: 0

Topological Properties
Globularity: 0.0595803	Sterimol/B1: 2.5088	Sterimol/B2: 5.13623	Sterimol/B3: 5.14585
Sterimol/B4: 5.38872	Sterimol/L: 17.1841

Surface and Volume Properties
Accessible surface: 552.402	Positive charged surface: 267.208	Negative charged surface: 280.182	Volume: 286.5
Hydrophobic surface: 464.916	Hydrophilic surface: 87.486

Pharmacophoric Properties
Hydrogen bond donors: 2	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.