MMsINC Database Search


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MMsINC code: MMs00854293

Type: Neutral
Formula: C₁₉H₁₂ClN₃O

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2ccncc2)cc1

InChI:

InChI=1/C19H12ClN3O/c20-14-5-7-15(8-6-14)24-19-16-3-1-2-4-17(16)22-18(23-19)13-9-11-21-12-10-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2165 kcal/mol

Physical Properties
Molecular Weight: 333.778 g/mol	logS: -6.3902	SlogP: 5.1375	Reactive groups: 0

Topological Properties
Globularity: 0.0689367	Sterimol/B1: 2.42945	Sterimol/B2: 3.54243	Sterimol/B3: 3.6018
Sterimol/B4: 9.73627	Sterimol/L: 15.368

Surface and Volume Properties
Accessible surface: 563.148	Positive charged surface: 299.409	Negative charged surface: 252.668	Volume: 305.625
Hydrophobic surface: 520.192	Hydrophilic surface: 42.956

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.