MMsINC Database Search


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MMsINC code: MMs00180148

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₄

SMILES:

Clc1cc(OC)c(NC(=O)CCN2C=Nc3c(cccc3)C2=O)cc1OC

InChI:

InChI=1/C19H18ClN3O4/c1-26-16-10-15(17(27-2)9-13(16)20)22-18(24)7-8-23-11-21-14-6-4-3-5-12(14)19(23)25/h3-6,9-11H,7-8H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3147 kcal/mol

Physical Properties
Molecular Weight: 387.823 g/mol	logS: -4.69514	SlogP: 3.5016	Reactive groups: 0

Topological Properties
Globularity: 0.0407256	Sterimol/B1: 2.47544	Sterimol/B2: 3.67664	Sterimol/B3: 3.78691
Sterimol/B4: 9.68644	Sterimol/L: 19.7326

Surface and Volume Properties
Accessible surface: 643.994	Positive charged surface: 426.793	Negative charged surface: 217.201	Volume: 345.5
Hydrophobic surface: 529.636	Hydrophilic surface: 114.358

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.