MMsINC Database Search


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MMsINC code: MMs03106323

Type: Neutral
Formula: C₂₁H₁₇ClFN₅O

SMILES:

Clc1ccc(cc1)C1=Nc2c(nc(nc2)NCC)N(Cc2ccc(F)cc2)C1=O

InChI:

InChI=1/C21H17ClFN5O/c1-2-24-21-25-11-17-19(27-21)28(12-13-3-9-16(23)10-4-13)20(29)18(26-17)14-5-7-15(22)8-6-14/h3-11H,2,12H2,1H3,(H,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2134 kcal/mol

Physical Properties
Molecular Weight: 409.852 g/mol	logS: -6.59006	SlogP: 4.6349	Reactive groups: 0

Topological Properties
Globularity: 0.0776421	Sterimol/B1: 3.21911	Sterimol/B2: 3.70636	Sterimol/B3: 3.91168
Sterimol/B4: 8.92783	Sterimol/L: 18.6365

Surface and Volume Properties
Accessible surface: 658.047	Positive charged surface: 383.786	Negative charged surface: 274.261	Volume: 366
Hydrophobic surface: 554.52	Hydrophilic surface: 103.527

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.