MMsINC Database Search


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MMsINC code: MMs01974850

Type: Tautomer
Formula: C₁₆H₁₇ClN₄

SMILES:

Clc1ccc(cc1)\C=N\N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H17ClN4/c17-15-6-4-14(5-7-15)13-19-21-11-9-20(10-12-21)16-3-1-2-8-18-16/h1-8,13H,9-12H2/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.806 kcal/mol

Physical Properties
Molecular Weight: 300.793 g/mol	logS: -2.91663	SlogP: 2.8911	Reactive groups: 0

Topological Properties
Globularity: 0.0491475	Sterimol/B1: 2.90368	Sterimol/B2: 3.6675	Sterimol/B3: 4.56495
Sterimol/B4: 4.69881	Sterimol/L: 18.5236

Surface and Volume Properties
Accessible surface: 558.493	Positive charged surface: 355.723	Negative charged surface: 202.77	Volume: 290.5
Hydrophobic surface: 514.702	Hydrophilic surface: 43.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01974849
IFLAB-ZINC00135735