MMsINC Database Search


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MMsINC code: MMs00453710

Type: Tautomer
Formula: C₁₅H₁₂ClN₂+

SMILES:

Clc1c2c([nH+]c(N)c1-c1ccccc1)cccc2

InChI:

InChI=1/C15H11ClN2/c16-14-11-8-4-5-9-12(11)18-15(17)13(14)10-6-2-1-3-7-10/h1-9H,(H2,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5108 kcal/mol

Physical Properties
Molecular Weight: 255.728 g/mol	logS: -5.14184	SlogP: 3.5565	Reactive groups: 0

Topological Properties
Globularity: 0.0779927	Sterimol/B1: 3.64718	Sterimol/B2: 3.64753	Sterimol/B3: 4.10195
Sterimol/B4: 5.34105	Sterimol/L: 14.4116

Surface and Volume Properties
Accessible surface: 457.801	Positive charged surface: 253.31	Negative charged surface: 198.753	Volume: 245.375
Hydrophobic surface: 377.201	Hydrophilic surface: 80.6

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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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Parent related molecule:

MMs00453709
AURORAFEINCHEMIE-ZINC02507227