MMsINC Database Search


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MMsINC code: MMs03586160

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃

SMILES:

Clc1cc(C(=O)N\N=C(/C)\c2ccc(NC(=O)C3CC3)cc2)c(O)cc1

InChI:

InChI=1/C19H18ClN3O3/c1-11(22-23-19(26)16-10-14(20)6-9-17(16)24)12-4-7-15(8-5-12)21-18(25)13-2-3-13/h4-10,13,24H,2-3H2,1H3,(H,21,25)(H,23,26)/b22-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.844 kcal/mol

Physical Properties
Molecular Weight: 371.824 g/mol	logS: -4.7276	SlogP: 3.5481	Reactive groups: 0

Topological Properties
Globularity: 0.0296516	Sterimol/B1: 2.03094	Sterimol/B2: 3.10428	Sterimol/B3: 3.34196
Sterimol/B4: 10.4749	Sterimol/L: 17.5121

Surface and Volume Properties
Accessible surface: 627.746	Positive charged surface: 337.422	Negative charged surface: 290.323	Volume: 338.75
Hydrophobic surface: 444.688	Hydrophilic surface: 183.058

Pharmacophoric Properties
Hydrogen bond donors: 3	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.