MMsINC Database Search


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MMsINC code: MMs00832822

Type: Neutral
Formula: C₁₈H₁₄ClN₅

SMILES:

Clc1ccc(Nc2ncnc3n(ncc23)Cc2ccccc2)cc1

InChI:

InChI=1/C18H14ClN5/c19-14-6-8-15(9-7-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7454 kcal/mol

Physical Properties
Molecular Weight: 335.798 g/mol	logS: -5.66274	SlogP: 4.538	Reactive groups: 0

Topological Properties
Globularity: 0.0658932	Sterimol/B1: 2.30116	Sterimol/B2: 3.19026	Sterimol/B3: 5.22252
Sterimol/B4: 5.80196	Sterimol/L: 17.409

Surface and Volume Properties
Accessible surface: 577.475	Positive charged surface: 331.638	Negative charged surface: 240.27	Volume: 310.5
Hydrophobic surface: 492.988	Hydrophilic surface: 84.487

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

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Ions/Tautomers related molecules: no related molecules available.