MMsINC Database Search


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MMsINC code: MMs00661505

Type: Neutral
Formula: C₂₀H₁₈ClFN₆O₂

SMILES:

Clc1cccc(F)c1Cn1c2c(nc1NCc1cccnc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C20H18ClFN6O2/c1-26-17-16(18(29)27(2)20(26)30)28(11-13-14(21)6-3-7-15(13)22)19(25-17)24-10-12-5-4-8-23-9-12/h3-9H,10-11H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1794 kcal/mol

Physical Properties
Molecular Weight: 428.855 g/mol	logS: -4.39346	SlogP: 3.9056	Reactive groups: 0

Topological Properties
Globularity: 0.091588	Sterimol/B1: 2.14625	Sterimol/B2: 2.32403	Sterimol/B3: 5.03529
Sterimol/B4: 10.3035	Sterimol/L: 16.8238

Surface and Volume Properties
Accessible surface: 629.063	Positive charged surface: 442.542	Negative charged surface: 186.521	Volume: 371.875
Hydrophobic surface: 517.848	Hydrophilic surface: 111.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.