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MMsINC code: MMs00891059

Type: Tautomer
Formula: C₂₁H₁₄ClFN₄

SMILES:

Clc1cccc(F)c1C1n2c3c(nc2NC(=C1)c1cccnc1)cccc3

InChI:

InChI=1/C21H14ClFN4/c22-14-6-3-7-15(23)20(14)19-11-17(13-5-4-10-24-12-13)26-21-25-16-8-1-2-9-18(16)27(19)21/h1-12,19H,(H,25,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.733 kcal/mol

Physical Properties
Molecular Weight: 376.822 g/mol	logS: -6.12393	SlogP: 5.3753	Reactive groups: 0

Topological Properties
Globularity: 0.118352	Sterimol/B1: 2.8666	Sterimol/B2: 3.56131	Sterimol/B3: 4.45815
Sterimol/B4: 8.9087	Sterimol/L: 15.5407

Surface and Volume Properties
Accessible surface: 571.893	Positive charged surface: 309.732	Negative charged surface: 262.161	Volume: 331.375
Hydrophobic surface: 501.869	Hydrophilic surface: 70.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Parent related molecule:

MMs00891058
CHEMDIV-ZINC02919213