MMsINC Database Search


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MMsINC code: MMs00833797

Type: Neutral
Formula: C₁₉H₁₂ClN₃O

SMILES:

Clc1ccc(Oc2nc(nc3c2cccc3)-c2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2086 kcal/mol

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

Topological Properties
Globularity: 0.0679936	Sterimol/B1: 3.21206	Sterimol/B2: 3.54911	Sterimol/B3: 3.59037
Sterimol/B4: 8.77015	Sterimol/L: 15.1423

Surface and Volume Properties
Accessible surface: 563.259	Positive charged surface: 295.925	Negative charged surface: 256.262	Volume: 303.5
Hydrophobic surface: 519.049	Hydrophilic surface: 44.21

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.