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MMsINC code: MMs01530387

Type: Neutral
Formula: C₁₅H₁₂ClN₂+

SMILES:

Clc1ccc(cc1)\C=C\c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C15H11ClN2/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-10H,(H,17,18)/p+1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1753 kcal/mol

Physical Properties
Molecular Weight: 255.728 g/mol	logS: -4.59358	SlogP: 3.8058	Reactive groups: 0

Topological Properties
Globularity: 0.0168145	Sterimol/B1: 2.48517	Sterimol/B2: 2.8838	Sterimol/B3: 3.3573
Sterimol/B4: 4.43938	Sterimol/L: 17.3305

Surface and Volume Properties
Accessible surface: 488.995	Positive charged surface: 253.777	Negative charged surface: 235.218	Volume: 246.25
Hydrophobic surface: 416.529	Hydrophilic surface: 72.466

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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Ions/Tautomers related molecules

MMs01530388
ENAMINE-ZINC04002573