MMsINC Database Search


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MMsINC code: MMs02715828

Type: Neutral
Formula: C₁₇H₁₆Cl₂FN₃O

SMILES:

Clc1c(N2CCN(CC2)C(=O)Nc2ccccc2F)cccc1Cl

InChI:

InChI=1/C17H16Cl2FN3O/c18-12-4-3-7-15(16(12)19)22-8-10-23(11-9-22)17(24)21-14-6-2-1-5-13(14)20/h1-7H,8-11H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.44 kcal/mol

Physical Properties
Molecular Weight: 368.239 g/mol	logS: -4.95635	SlogP: 4.4866	Reactive groups: 0

Topological Properties
Globularity: 0.0762613	Sterimol/B1: 2.53454	Sterimol/B2: 3.90358	Sterimol/B3: 5.01513
Sterimol/B4: 5.35108	Sterimol/L: 18.4419

Surface and Volume Properties
Accessible surface: 575.953	Positive charged surface: 302.04	Negative charged surface: 273.913	Volume: 316
Hydrophobic surface: 536.23	Hydrophilic surface: 39.723

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.