MMsINC Database Search


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MMsINC code: MMs01750237

Type: Neutral
Formula: C₁₇H₁₂ClFN₄

SMILES:

Clc1cc2c3ncnc(NCc4ccc(F)cc4)c3[nH]c2cc1

InChI:

InChI=1/C17H12ClFN4/c18-11-3-6-14-13(7-11)15-16(23-14)17(22-9-21-15)20-8-10-1-4-12(19)5-2-10/h1-7,9,23H,8H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2616 kcal/mol

Physical Properties
Molecular Weight: 326.762 g/mol	logS: -5.29801	SlogP: 4.7821	Reactive groups: 0

Topological Properties
Globularity: 0.0459621	Sterimol/B1: 2.4218	Sterimol/B2: 4.5551	Sterimol/B3: 4.81784
Sterimol/B4: 5.82915	Sterimol/L: 17.7514

Surface and Volume Properties
Accessible surface: 555.034	Positive charged surface: 285.305	Negative charged surface: 264.193	Volume: 290.125
Hydrophobic surface: 452.783	Hydrophilic surface: 102.251

Pharmacophoric Properties
Hydrogen bond donors: 2	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.