MMsINC Database Search


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MMsINC code: MMs02642582

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1ccccc1\C=N\c1nc2c(n1CC)cccc2

InChI:

InChI=1/C16H14ClN3/c1-2-20-15-10-6-5-9-14(15)19-16(20)18-11-12-7-3-4-8-13(12)17/h3-11H,2H2,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8582 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -5.28657	SlogP: 4.7266	Reactive groups: 0

Topological Properties
Globularity: 0.0192946	Sterimol/B1: 2.07749	Sterimol/B2: 2.55746	Sterimol/B3: 3.43249
Sterimol/B4: 7.67129	Sterimol/L: 15.9383

Surface and Volume Properties
Accessible surface: 507.179	Positive charged surface: 295.031	Negative charged surface: 212.148	Volume: 272.5
Hydrophobic surface: 439.878	Hydrophilic surface: 67.301

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

MMs02642583
PUBCHEM-ZINC00227979