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MMsINC code: MMs00880110

Type: Neutral
Formula: C₁₄H₁₂ClN₂+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(c1)C=CC=C2C

InChI:

InChI=1/C14H11ClN2/c1-10-3-2-8-17-9-13(16-14(10)17)11-4-6-12(15)7-5-11/h2-9H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2632 kcal/mol

Physical Properties
Molecular Weight: 243.717 g/mol	logS: -3.73775	SlogP: 3.5102	Reactive groups: 0

Topological Properties
Globularity: 0.0201705	Sterimol/B1: 2.0171	Sterimol/B2: 2.42165	Sterimol/B3: 2.88921
Sterimol/B4: 6.81799	Sterimol/L: 14.9805

Surface and Volume Properties
Accessible surface: 459.608	Positive charged surface: 264.778	Negative charged surface: 194.83	Volume: 234.375
Hydrophobic surface: 397.846	Hydrophilic surface: 61.762

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

MMs00880111
CHEMDIV-ZINC02480731