MMsINC Database Search


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MMsINC code: MMs02242477

Type: Neutral
Formula: C₁₇H₁₂ClN₅

SMILES:

Clc1nc(Nc2ccccc2)c2c(n1)n(nc2)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6337 kcal/mol

Physical Properties
Molecular Weight: 321.771 g/mol	logS: -6.32044	SlogP: 4.2125	Reactive groups: 1

Topological Properties
Globularity: 0.0143787	Sterimol/B1: 2.77605	Sterimol/B2: 3.16467	Sterimol/B3: 4.7357
Sterimol/B4: 5.07085	Sterimol/L: 17.3445

Surface and Volume Properties
Accessible surface: 547.415	Positive charged surface: 274.106	Negative charged surface: 268.568	Volume: 293.25
Hydrophobic surface: 493.463	Hydrophilic surface: 53.952

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.