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MMsINC code: MMs00337901

Type: Tautomer
Formula: C₉H₁₂ClN₃+2

SMILES:

Clc1cc2[nH+]c([nH]c2cc1)C[NH2+]C

InChI:

InChI=1/C9H10ClN3/c1-11-5-9-12-7-3-2-6(10)4-8(7)13-9/h2-4,11H,5H2,1H3,(H,12,13)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5872 kcal/mol

Physical Properties
Molecular Weight: 197.669 g/mol	logS: -2.06241	SlogP: 0.595	Reactive groups: 0

Topological Properties
Globularity: 0.0393855	Sterimol/B1: 2.4477	Sterimol/B2: 3.01693	Sterimol/B3: 3.93658
Sterimol/B4: 4.09384	Sterimol/L: 13.8129

Surface and Volume Properties
Accessible surface: 408.966	Positive charged surface: 281.167	Negative charged surface: 127.798	Volume: 186.625
Hydrophobic surface: 274.269	Hydrophilic surface: 134.697

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:

MMs00337900
ASINEX-ZINC04453802