MMsINC Database Search


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MMsINC code: MMs00000148

Type: Neutral
Formula: C₁₃H₁₀ClN₂+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(c1)C=CC=C2

InChI:

InChI=1/C13H9ClN2/c14-11-6-4-10(5-7-11)12-9-16-8-2-1-3-13(16)15-12/h1-9H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4067 kcal/mol

Physical Properties
Molecular Weight: 229.69 g/mol	logS: -3.7208	SlogP: 3.1201	Reactive groups: 0

Topological Properties
Globularity: 0.0136576	Sterimol/B1: 2.2916	Sterimol/B2: 2.62646	Sterimol/B3: 3.19535
Sterimol/B4: 4.65925	Sterimol/L: 14.9113

Surface and Volume Properties
Accessible surface: 437.881	Positive charged surface: 245.779	Negative charged surface: 192.101	Volume: 216.625
Hydrophobic surface: 364.869	Hydrophilic surface: 73.012

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

MMs00000149
ACDBLOCKS-ZINC00188433