MMsINC Database Search


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MMsINC code: MMs02109148

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1cc2ncnc(NCc3ccccc3C)c2cc1

InChI:

InChI=1/C16H14ClN3/c1-11-4-2-3-5-12(11)9-18-16-14-7-6-13(17)8-15(14)19-10-20-16/h2-8,10H,9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8693 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -5.21825	SlogP: 4.47012	Reactive groups: 0

Topological Properties
Globularity: 0.122207	Sterimol/B1: 2.28912	Sterimol/B2: 4.7493	Sterimol/B3: 5.205
Sterimol/B4: 6.19947	Sterimol/L: 15.2597

Surface and Volume Properties
Accessible surface: 516.709	Positive charged surface: 274.766	Negative charged surface: 236.837	Volume: 269
Hydrophobic surface: 437.022	Hydrophilic surface: 79.687

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.