MMsINC Database Search


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MMsINC code: MMs00699873

Type: Neutral
Formula: C₁₇H₁₄ClN₃

SMILES:

Clc1cc(ccc1)-c1nc(NCC=C)c2c(n1)cccc2

InChI:

InChI=1/C17H14ClN3/c1-2-10-19-17-14-8-3-4-9-15(14)20-16(21-17)12-6-5-7-13(18)11-12/h2-9,11H,1,10H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9814 kcal/mol

Physical Properties
Molecular Weight: 295.773 g/mol	logS: -6.15832	SlogP: 4.5481	Reactive groups: 0

Topological Properties
Globularity: 0.016704	Sterimol/B1: 2.097	Sterimol/B2: 2.26126	Sterimol/B3: 3.17027
Sterimol/B4: 10.7154	Sterimol/L: 13.4821

Surface and Volume Properties
Accessible surface: 539.401	Positive charged surface: 263.697	Negative charged surface: 265.9	Volume: 284.5
Hydrophobic surface: 438.936	Hydrophilic surface: 100.465

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.