MMsINC Database Search


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MMsINC code: MMs01677617

Type: Neutral
Formula: C₁₆H₁₂ClN₄+

SMILES:

Clc1cc(ccc1)-c1n[nH]cc1-c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H11ClN4/c17-11-5-3-4-10(8-11)15-12(9-18-21-15)16-19-13-6-1-2-7-14(13)20-16/h1-9H,(H,18,21)(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9027 kcal/mol

Physical Properties
Molecular Weight: 295.753 g/mol	logS: -6.03136	SlogP: 3.6925	Reactive groups: 0

Topological Properties
Globularity: 0.0825366	Sterimol/B1: 3.05044	Sterimol/B2: 4.46012	Sterimol/B3: 4.49548
Sterimol/B4: 6.46173	Sterimol/L: 13.3041

Surface and Volume Properties
Accessible surface: 507.394	Positive charged surface: 261.723	Negative charged surface: 245.67	Volume: 271.375
Hydrophobic surface: 376.337	Hydrophilic surface: 131.057

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01677618
ENAMINE-ZINC06584201