MMsINC Database Search


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MMsINC code: MMs01394617

Type: Neutral
Formula: C₁₂H₁₂ClN₃O

SMILES:

Clc1cc(OC)c(Nc2ncccn2)cc1C

InChI:

InChI=1/C12H12ClN3O/c1-8-6-10(11(17-2)7-9(8)13)16-12-14-4-3-5-15-12/h3-7H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.195 kcal/mol

Physical Properties
Molecular Weight: 249.701 g/mol	logS: -3.45494	SlogP: 3.19062	Reactive groups: 0

Topological Properties
Globularity: 0.0418955	Sterimol/B1: 1.97581	Sterimol/B2: 2.27428	Sterimol/B3: 3.10402
Sterimol/B4: 8.58693	Sterimol/L: 12.8154

Surface and Volume Properties
Accessible surface: 457.81	Positive charged surface: 310.839	Negative charged surface: 146.971	Volume: 229.25
Hydrophobic surface: 402.778	Hydrophilic surface: 55.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.