MMsINC Database Search


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MMsINC code: MMs00499993

Type: Tautomer
Formula: C₁₇H₁₅ClN₅+

SMILES:

Clc1ccc(cc1)-c1c(nn(c1N)-c1[nH+]c2c([nH]1)cccc2)C

InChI:

InChI=1/C17H14ClN5/c1-10-15(11-6-8-12(18)9-7-11)16(19)23(22-10)17-20-13-4-2-3-5-14(13)21-17/h2-9H,19H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4375 kcal/mol

Physical Properties
Molecular Weight: 324.795 g/mol	logS: -6.04204	SlogP: 3.37872	Reactive groups: 0

Topological Properties
Globularity: 0.0427738	Sterimol/B1: 2.36654	Sterimol/B2: 3.39963	Sterimol/B3: 3.77482
Sterimol/B4: 7.23881	Sterimol/L: 18.0979

Surface and Volume Properties
Accessible surface: 563.562	Positive charged surface: 317.424	Negative charged surface: 246.138	Volume: 299.875
Hydrophobic surface: 447.789	Hydrophilic surface: 115.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00499992
CHEMBLOCK-ZINC00117097