MMsINC Database Search


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MMsINC code: MMs02094619

Type: Neutral
Formula: C₁₃H₁₁ClN₃+

SMILES:

Clc1ncc(cc1)-c1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C13H10ClN3/c1-17-11-5-3-2-4-10(11)16-13(17)9-6-7-12(14)15-8-9/h2-8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4102 kcal/mol

Physical Properties
Molecular Weight: 244.705 g/mol	logS: -4.14727	SlogP: 3.067	Reactive groups: 0

Topological Properties
Globularity: 0.0556202	Sterimol/B1: 2.04719	Sterimol/B2: 2.70389	Sterimol/B3: 3.55838
Sterimol/B4: 6.43716	Sterimol/L: 14.8186

Surface and Volume Properties
Accessible surface: 448.027	Positive charged surface: 259.336	Negative charged surface: 188.691	Volume: 228.125
Hydrophobic surface: 364.234	Hydrophilic surface: 83.793

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs02094620
KEYORGANICS-ZINC01383350