MMsINC Database Search


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MMsINC code: MMs02235298

Type: Neutral
Formula: C₁₇H₁₂ClN₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1

InChI:

InChI=1/C17H12ClN5/c18-12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11H,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9136 kcal/mol

Physical Properties
Molecular Weight: 321.771 g/mol	logS: -5.7187	SlogP: 4.2125	Reactive groups: 0

Topological Properties
Globularity: 0.0276431	Sterimol/B1: 2.82689	Sterimol/B2: 3.72848	Sterimol/B3: 4.17841
Sterimol/B4: 5.13203	Sterimol/L: 17.3453

Surface and Volume Properties
Accessible surface: 545.394	Positive charged surface: 297.404	Negative charged surface: 242.443	Volume: 292.75
Hydrophobic surface: 473.663	Hydrophilic surface: 71.731

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.