MMsINC Database Search


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MMsINC code: MMs02006035

Type: Tautomer
Formula: C₁₁H₁₃ClN₂

SMILES:

Clc1cc(NC2=NCCC2)c(cc1)C

InChI:

InChI=1/C11H13ClN2/c1-8-4-5-9(12)7-10(8)14-11-3-2-6-13-11/h4-5,7H,2-3,6H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.167 kcal/mol

Physical Properties
Molecular Weight: 208.692 g/mol	logS: -2.80903	SlogP: 3.25262	Reactive groups: 0

Topological Properties
Globularity: 0.0358928	Sterimol/B1: 1.969	Sterimol/B2: 2.71346	Sterimol/B3: 2.92284
Sterimol/B4: 8.01741	Sterimol/L: 11.9967

Surface and Volume Properties
Accessible surface: 422.201	Positive charged surface: 255.205	Negative charged surface: 166.996	Volume: 200.875
Hydrophobic surface: 400.52	Hydrophilic surface: 21.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02006034
IFLAB-ZINC03866616