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MMsINC code: MMs02093030

Type: Tautomer
Formula: C₁₃H₁₁ClN₃+

SMILES:

Clc1ccc(cc1)-c1n2c([nH+]c1)C(N)=CC=C2

InChI:

InChI=1/C13H10ClN3/c14-10-5-3-9(4-6-10)12-8-16-13-11(15)2-1-7-17(12)13/h1-8H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6261 kcal/mol

Physical Properties
Molecular Weight: 244.705 g/mol	logS: -3.47771	SlogP: 2.4065	Reactive groups: 0

Topological Properties
Globularity: 0.0647177	Sterimol/B1: 2.53818	Sterimol/B2: 2.6159	Sterimol/B3: 3.75232
Sterimol/B4: 6.50214	Sterimol/L: 14.7117

Surface and Volume Properties
Accessible surface: 446.542	Positive charged surface: 272.828	Negative charged surface: 173.714	Volume: 228.625
Hydrophobic surface: 321.172	Hydrophilic surface: 125.37

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02093029
KEYORGANICS-ZINC00168697