MMsINC Database Search


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MMsINC code: MMs02104570

Type: Neutral
Formula: C₁₁H₁₁ClN₄O

SMILES:

Clc1nc(nc(Nc2ccc(OC)cc2)c1)N

InChI:

InChI=1/C11H11ClN4O/c1-17-8-4-2-7(3-5-8)14-10-6-9(12)15-11(13)16-10/h2-6H,1H3,(H3,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.3864 kcal/mol

Physical Properties
Molecular Weight: 250.689 g/mol	logS: -3.63787	SlogP: 2.4644	Reactive groups: 0

Topological Properties
Globularity: 0.0286518	Sterimol/B1: 2.53792	Sterimol/B2: 3.14252	Sterimol/B3: 4.11729
Sterimol/B4: 4.3807	Sterimol/L: 15.5352

Surface and Volume Properties
Accessible surface: 461.354	Positive charged surface: 277.51	Negative charged surface: 183.844	Volume: 220.5
Hydrophobic surface: 320.836	Hydrophilic surface: 140.518

Pharmacophoric Properties
Hydrogen bond donors: 2	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.