MMsINC Database Search


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MMsINC code: MMs00624991

Type: Neutral
Formula: C₁₈H₁₃ClN₄

SMILES:

Clc1ccc(cc1)C=1C=Nc2n(nc(c2)-c2ccccc2)C=1N

InChI:

InChI=1/C18H13ClN4/c19-14-8-6-12(7-9-14)15-11-21-17-10-16(22-23(17)18(15)20)13-4-2-1-3-5-13/h1-11H,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.174 kcal/mol

Physical Properties
Molecular Weight: 320.783 g/mol	logS: -5.55752	SlogP: 4.2039	Reactive groups: 0

Topological Properties
Globularity: 0.026503	Sterimol/B1: 3.18115	Sterimol/B2: 3.43973	Sterimol/B3: 3.50423
Sterimol/B4: 4.87972	Sterimol/L: 18.996

Surface and Volume Properties
Accessible surface: 553.748	Positive charged surface: 275.908	Negative charged surface: 277.84	Volume: 295.5
Hydrophobic surface: 458.954	Hydrophilic surface: 94.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.