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MMsINC code: MMs00321458

Type: Tautomer
Formula: C₉H₁₂ClN₃+2

SMILES:

Clc1cc2[nH]c([nH+]c2cc1)CC[NH3+]

InChI:

InChI=1/C9H10ClN3/c10-6-1-2-7-8(5-6)13-9(12-7)3-4-11/h1-2,5H,3-4,11H2,(H,12,13)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8659 kcal/mol

Physical Properties
Molecular Weight: 197.669 g/mol	logS: -2.0483	SlogP: 0.41977	Reactive groups: 0

Topological Properties
Globularity: 0.0413919	Sterimol/B1: 2.51578	Sterimol/B2: 3.02492	Sterimol/B3: 3.28237
Sterimol/B4: 4.74717	Sterimol/L: 13.6905

Surface and Volume Properties
Accessible surface: 404.428	Positive charged surface: 273.666	Negative charged surface: 130.762	Volume: 185.125
Hydrophobic surface: 253.621	Hydrophilic surface: 150.807

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

search links for this molecule:

Parent related molecule:

MMs00321456
ASINEX-ZINC04244024