MMsINC Database Search


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MMsINC code: MMs00753004

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄

SMILES:

Clc1cc(OC)c(NC(=O)CN2C=Nc3c(cccc3)C2=O)cc1OC

InChI:

InChI=1/C18H16ClN3O4/c1-25-15-8-14(16(26-2)7-12(15)19)21-17(23)9-22-10-20-13-6-4-3-5-11(13)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)=94.9199 kcal/mol

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

Topological Properties
Globularity: 0.0864843	Sterimol/B1: 2.56141	Sterimol/B2: 4.11347	Sterimol/B3: 4.30287
Sterimol/B4: 9.11254	Sterimol/L: 16.8309

Surface and Volume Properties
Accessible surface: 610.72	Positive charged surface: 398.011	Negative charged surface: 212.708	Volume: 326.75
Hydrophobic surface: 497.662	Hydrophilic surface: 113.058

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.