MMsINC Database Search


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MMsINC code: MMs01888984

Type: Neutral
Formula: C₁₉H₁₂ClN₃O₃

SMILES:

Clc1cc2nc(oc2cc1)-c1cc(NC(=O)c2cccnc2)ccc1O

InChI:

InChI=1/C19H12ClN3O3/c20-12-3-6-17-15(8-12)23-19(26-17)14-9-13(4-5-16(14)24)22-18(25)11-2-1-7-21-10-11/h1-10,24H,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4777 kcal/mol

Physical Properties
Molecular Weight: 365.776 g/mol	logS: -5.78474	SlogP: 4.5011	Reactive groups: 0

Topological Properties
Globularity: 0.0111094	Sterimol/B1: 2.35232	Sterimol/B2: 2.77153	Sterimol/B3: 3.0809
Sterimol/B4: 8.59357	Sterimol/L: 19.1294

Surface and Volume Properties
Accessible surface: 600.814	Positive charged surface: 334.927	Negative charged surface: 265.887	Volume: 315.625
Hydrophobic surface: 472.265	Hydrophilic surface: 128.549

Pharmacophoric Properties
Hydrogen bond donors: 2	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.