MMsINC Database Search


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MMsINC code: MMs01841703

Type: Neutral
Formula: C₁₇H₁₄ClFN₂O

SMILES:

Clc1cc2c([nH]cc2CCNC(=O)c2cc(F)ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8517 kcal/mol

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

Topological Properties
Globularity: 0.0615516	Sterimol/B1: 2.91197	Sterimol/B2: 4.98413	Sterimol/B3: 5.25731
Sterimol/B4: 5.26735	Sterimol/L: 16.9204

Surface and Volume Properties
Accessible surface: 555.739	Positive charged surface: 267.427	Negative charged surface: 283.876	Volume: 285.625
Hydrophobic surface: 466.714	Hydrophilic surface: 89.025

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.