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MMsINC code: MMs02428300

Type: Tautomer
Formula: C₁₄H₁₃ClN₆

SMILES:

Clc1ccc(cc1)/C(=N/NC(N)=N)/N=Nc1ccccc1

InChI:

InChI=1/C14H13ClN6/c15-11-8-6-10(7-9-11)13(20-21-14(16)17)19-18-12-4-2-1-3-5-12/h1-9H,(H4,16,17,21)/b19-18+,20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5674 kcal/mol

Physical Properties
Molecular Weight: 300.753 g/mol	logS: -4.87055	SlogP: 3.26857	Reactive groups: 0

Topological Properties
Globularity: 0.0177471	Sterimol/B1: 2.62499	Sterimol/B2: 2.70825	Sterimol/B3: 3.33424
Sterimol/B4: 11.0627	Sterimol/L: 13.3487

Surface and Volume Properties
Accessible surface: 540.954	Positive charged surface: 265.613	Negative charged surface: 275.341	Volume: 273.75
Hydrophobic surface: 384.327	Hydrophilic surface: 156.627

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs02428299
NCID-ZINC05014610