MMsINC Database Search


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MMsINC code: MMs00700631

Type: Neutral
Formula: C₁₆H₁₂ClN₃

SMILES:

Clc1nc(-c2ccccc2)c(N)c(n1)-c1ccccc1

InChI:

InChI=1/C16H12ClN3/c17-16-19-14(11-7-3-1-4-8-11)13(18)15(20-16)12-9-5-2-6-10-12/h1-10H,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9532 kcal/mol

Physical Properties
Molecular Weight: 281.746 g/mol	logS: -6.13501	SlogP: 4.0462	Reactive groups: 1

Topological Properties
Globularity: 0.0598383	Sterimol/B1: 2.77111	Sterimol/B2: 2.92968	Sterimol/B3: 3.25625
Sterimol/B4: 7.77303	Sterimol/L: 14.7399

Surface and Volume Properties
Accessible surface: 502.704	Positive charged surface: 244.699	Negative charged surface: 251.104	Volume: 263
Hydrophobic surface: 439.888	Hydrophilic surface: 62.816

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.