MMsINC Database Search


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MMsINC code: MMs00593426

Type: Neutral
Formula: C₁₄H₉Cl₂N₃

SMILES:

Clc1cc(-n2ncnc2-c2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C14H9Cl2N3/c15-11-6-4-10(5-7-11)14-17-9-18-19(14)13-3-1-2-12(16)8-13/h1-9H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3947 kcal/mol

Physical Properties
Molecular Weight: 290.153 g/mol	logS: -5.85549	SlogP: 4.2411	Reactive groups: 0

Topological Properties
Globularity: 0.09132	Sterimol/B1: 2.097	Sterimol/B2: 3.34454	Sterimol/B3: 4.37275
Sterimol/B4: 8.00017	Sterimol/L: 13.4009

Surface and Volume Properties
Accessible surface: 479.807	Positive charged surface: 205.542	Negative charged surface: 274.265	Volume: 249.875
Hydrophobic surface: 413.641	Hydrophilic surface: 66.166

Pharmacophoric Properties
Hydrogen bond donors: 0	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.