MMsINC Database Search


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MMsINC code: MMs02614072

Type: Neutral
Formula: C₁₃H₁₄ClN₃O

SMILES:

Clc1ccc(cc1)-c1cnc(nc1)NCCOC

InChI:

InChI=1/C13H14ClN3O/c1-18-7-6-15-13-16-8-11(9-17-13)10-2-4-12(14)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1863 kcal/mol

Physical Properties
Molecular Weight: 263.728 g/mol	logS: -3.98925	SlogP: 2.8553	Reactive groups: 0

Topological Properties
Globularity: 0.014949	Sterimol/B1: 2.38273	Sterimol/B2: 3.17713	Sterimol/B3: 3.51613
Sterimol/B4: 4.25793	Sterimol/L: 18.2357

Surface and Volume Properties
Accessible surface: 505.304	Positive charged surface: 332.159	Negative charged surface: 162.631	Volume: 248.25
Hydrophobic surface: 440.456	Hydrophilic surface: 64.848

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.