MMsINC Database Search


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MMsINC code: MMs01601687

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄

SMILES:

Clc1cc2c(N=CN(CC(=O)Nc3cc(OC)ccc3OC)C2=O)cc1

InChI:

InChI=1/C18H16ClN3O4/c1-25-12-4-6-16(26-2)15(8-12)21-17(23)9-22-10-20-14-5-3-11(19)7-13(14)18(22)24/h3-8,10H,9H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7666 kcal/mol

Physical Properties
Molecular Weight: 373.796 g/mol	logS: -4.81322	SlogP: 3.1115	Reactive groups: 0

Topological Properties
Globularity: 0.0518588	Sterimol/B1: 2.51828	Sterimol/B2: 3.58564	Sterimol/B3: 4.08266
Sterimol/B4: 9.22177	Sterimol/L: 16.7124

Surface and Volume Properties
Accessible surface: 613.746	Positive charged surface: 393.045	Negative charged surface: 220.701	Volume: 329.375
Hydrophobic surface: 490.085	Hydrophilic surface: 123.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.