MMsINC Database Search


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MMsINC code: MMs00524775

Type: Neutral
Formula: C₁₃H₁₄ClN₃O

SMILES:

Clc1cc(ccc1)C(=O)Nc1cn(nc1)C(C)C

InChI:

InChI=1/C13H14ClN3O/c1-9(2)17-8-12(7-15-17)16-13(18)10-4-3-5-11(14)6-10/h3-9H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0237 kcal/mol

Physical Properties
Molecular Weight: 263.728 g/mol	logS: -3.07363	SlogP: 3.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0322789	Sterimol/B1: 2.00071	Sterimol/B2: 4.05557	Sterimol/B3: 4.67496
Sterimol/B4: 5.38693	Sterimol/L: 15.4656

Surface and Volume Properties
Accessible surface: 493.446	Positive charged surface: 272.433	Negative charged surface: 221.013	Volume: 248.375
Hydrophobic surface: 384.645	Hydrophilic surface: 108.801

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.