MMsINC Database Search


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MMsINC code: MMs01558407

Type: Neutral
Formula: C₁₈H₁₆ClN₃

SMILES:

Clc1cc2nccc(N\N=C\CCc3ccccc3)c2cc1

InChI:

InChI=1/C18H16ClN3/c19-15-8-9-16-17(10-12-20-18(16)13-15)22-21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-13H,4,7H2,(H,20,22)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3919 kcal/mol

Physical Properties
Molecular Weight: 309.8 g/mol	logS: -4.27313	SlogP: 4.91867	Reactive groups: 0

Topological Properties
Globularity: 0.0176138	Sterimol/B1: 2.98833	Sterimol/B2: 3.01274	Sterimol/B3: 4.66187
Sterimol/B4: 4.80013	Sterimol/L: 19.772

Surface and Volume Properties
Accessible surface: 582.31	Positive charged surface: 318.646	Negative charged surface: 258.378	Volume: 300.25
Hydrophobic surface: 529.335	Hydrophilic surface: 52.975

Pharmacophoric Properties
Hydrogen bond donors: 1	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.