MMsINC Database Search


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MMsINC code: MMs02814309

Type: Neutral
Formula: C₂₀H₂₁ClFN₅O₃

SMILES:

Clc1c(OC)c(OC)c(OC)cc1Cc1nc2c(nc(F)nc2N)n1CCCC#C

InChI:

InChI=1/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.073 kcal/mol

Physical Properties
Molecular Weight: 433.871 g/mol	logS: -5.81733	SlogP: 3.49738	Reactive groups: 1

Topological Properties
Globularity: 0.158297	Sterimol/B1: 3.7309	Sterimol/B2: 4.14597	Sterimol/B3: 4.71657
Sterimol/B4: 8.89876	Sterimol/L: 15.0698

Surface and Volume Properties
Accessible surface: 649.27	Positive charged surface: 453.085	Negative charged surface: 196.185	Volume: 385.75
Hydrophobic surface: 488.134	Hydrophilic surface: 161.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.