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MMsINC code: MMs00835359

Type: Neutral
Formula: C₁₁H₁₃ClN₃+

SMILES:

Clc1cc2c([nH+]c(N(C)C)cc2N)cc1

InChI:

InChI=1/C11H12ClN3/c1-15(2)11-6-9(13)8-5-7(12)3-4-10(8)14-11/h3-6H,1-2H3,(H2,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4042 kcal/mol

Physical Properties
Molecular Weight: 222.699 g/mol	logS: -2.64287	SlogP: 1.9555	Reactive groups: 0

Topological Properties
Globularity: 0.0147801	Sterimol/B1: 2.37952	Sterimol/B2: 2.40978	Sterimol/B3: 4.19506
Sterimol/B4: 5.20413	Sterimol/L: 13.6213

Surface and Volume Properties
Accessible surface: 428.474	Positive charged surface: 279.608	Negative charged surface: 142.845	Volume: 214
Hydrophobic surface: 352.5	Hydrophilic surface: 75.974

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00835360
CHEMDIV-ZINC00171374