MMsINC Database Search


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MMsINC code: MMs03671621

Type: Neutral
Formula: C₁₇H₁₃ClN₄

SMILES:

Clc1ccccc1N=Nc1cnc(nc1-c1ccccc1)C

InChI:

InChI=1/C17H13ClN4/c1-12-19-11-16(17(20-12)13-7-3-2-4-8-13)22-21-15-10-6-5-9-14(15)18/h2-11H,1H3/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0313 kcal/mol

Physical Properties
Molecular Weight: 308.772 g/mol	logS: -5.3023	SlogP: 5.52082	Reactive groups: 0

Topological Properties
Globularity: 0.0234629	Sterimol/B1: 2.70877	Sterimol/B2: 2.81277	Sterimol/B3: 3.09344
Sterimol/B4: 9.09359	Sterimol/L: 14.7362

Surface and Volume Properties
Accessible surface: 540.108	Positive charged surface: 280.754	Negative charged surface: 255.009	Volume: 290.75
Hydrophobic surface: 507.179	Hydrophilic surface: 32.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.