MMsINC Database Search


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MMsINC code: MMs00913276

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)-c1oc(nn1)-c1cc(C(OCC)=O)c(nc1C)C

InChI:

InChI=1/C18H16ClN3O3/c1-4-24-18(23)15-9-14(10(2)20-11(15)3)17-22-21-16(25-17)12-5-7-13(19)8-6-12/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9656 kcal/mol

Physical Properties
Molecular Weight: 357.797 g/mol	logS: -6.84944	SlogP: 4.24554	Reactive groups: 0

Topological Properties
Globularity: 0.0100113	Sterimol/B1: 2.35168	Sterimol/B2: 2.45708	Sterimol/B3: 2.64525
Sterimol/B4: 10.7362	Sterimol/L: 16.6599

Surface and Volume Properties
Accessible surface: 625.357	Positive charged surface: 354.918	Negative charged surface: 270.44	Volume: 324.5
Hydrophobic surface: 513.153	Hydrophilic surface: 112.204

Pharmacophoric Properties
Hydrogen bond donors: 0	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.