MMsINC Database Search


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MMsINC code: MMs00872634

Type: Neutral
Formula: C₁₇H₁₄ClF₂N₅

SMILES:

Clc1cccc(F)c1C1n2nc(nc2NC(C1)c1ccc(F)cc1)N

InChI:

InChI=1/C17H14ClF2N5/c18-11-2-1-3-12(20)15(11)14-8-13(9-4-6-10(19)7-5-9)22-17-23-16(21)24-25(14)17/h1-7,13-14H,8H2,(H3,21,22,23,24)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4761 kcal/mol

Physical Properties
Molecular Weight: 361.783 g/mol	logS: -5.80887	SlogP: 4.1292	Reactive groups: 0

Topological Properties
Globularity: 0.253367	Sterimol/B1: 2.46378	Sterimol/B2: 3.52835	Sterimol/B3: 4.63355
Sterimol/B4: 8.35479	Sterimol/L: 13.5262

Surface and Volume Properties
Accessible surface: 539.16	Positive charged surface: 279.622	Negative charged surface: 259.538	Volume: 300.75
Hydrophobic surface: 398.618	Hydrophilic surface: 140.542

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

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.