MMsINC Database Search


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MMsINC code: MMs00531740

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₃

SMILES:

Clc1cc(NC2=NC(=O)N3C(=C2)c2cc(OC)c(OC)cc2CC3)ccc1

InChI:

InChI=1/C20H18ClN3O3/c1-26-17-8-12-6-7-24-16(15(12)10-18(17)27-2)11-19(23-20(24)25)22-14-5-3-4-13(21)9-14/h3-5,8-11H,6-7H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2599 kcal/mol

Physical Properties
Molecular Weight: 383.835 g/mol	logS: -5.31131	SlogP: 4.20037	Reactive groups: 0

Topological Properties
Globularity: 0.0210698	Sterimol/B1: 2.76635	Sterimol/B2: 3.78572	Sterimol/B3: 4.6327
Sterimol/B4: 6.72933	Sterimol/L: 18.6811

Surface and Volume Properties
Accessible surface: 625.079	Positive charged surface: 398.344	Negative charged surface: 226.735	Volume: 342.875
Hydrophobic surface: 534.123	Hydrophilic surface: 90.956

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.