MMsINC Database Search


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MMsINC code: MMs02259525

Type: Neutral
Formula: C₁₈H₁₁ClF₂N₄O₃

SMILES:

Clc1cnc(Oc2cc(NC(=O)NC(=O)c3c(F)cccc3F)ccc2)nc1

InChI:

InChI=1/C18H11ClF2N4O3/c19-10-8-22-18(23-9-10)28-12-4-1-3-11(7-12)24-17(27)25-16(26)15-13(20)5-2-6-14(15)21/h1-9H,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9699 kcal/mol

Physical Properties
Molecular Weight: 404.76 g/mol	logS: -6.19496	SlogP: 4.1624	Reactive groups: 0

Topological Properties
Globularity: 0.0387836	Sterimol/B1: 2.31539	Sterimol/B2: 2.74961	Sterimol/B3: 3.9225
Sterimol/B4: 9.31376	Sterimol/L: 18.3175

Surface and Volume Properties
Accessible surface: 639.286	Positive charged surface: 322.128	Negative charged surface: 317.157	Volume: 327
Hydrophobic surface: 518.618	Hydrophilic surface: 120.668

Pharmacophoric Properties
Hydrogen bond donors: 2	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.