MMsINC Database Search


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MMsINC code: MMs03649291

Type: Neutral
Formula: C₁₉H₁₆ClN₄+

SMILES:

Clc1ccc2[n+](c1)c(Nc1ccccc1C)c([nH]2)-c1ncccc1

InChI:

InChI=1/C19H15ClN4/c1-13-6-2-3-7-15(13)22-19-18(16-8-4-5-11-21-16)23-17-10-9-14(20)12-24(17)19/h2-12H,1H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.064 kcal/mol

Physical Properties
Molecular Weight: 335.818 g/mol	logS: -5.51508	SlogP: 4.52082	Reactive groups: 0

Topological Properties
Globularity: 0.185032	Sterimol/B1: 2.17345	Sterimol/B2: 3.4717	Sterimol/B3: 6.41612
Sterimol/B4: 9.101	Sterimol/L: 13.0211

Surface and Volume Properties
Accessible surface: 567.652	Positive charged surface: 327.372	Negative charged surface: 240.28	Volume: 315.75
Hydrophobic surface: 505.059	Hydrophilic surface: 62.593

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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.