MMsINC Database Search


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MMsINC code: MMs02815925

Type: Neutral
Formula: C₁₃H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)COCC

InChI:

InChI=1/C13H15ClN4O/c1-2-19-7-10-11(12(15)18-13(16)17-10)8-3-5-9(14)6-4-8/h3-6H,2,7H2,1H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8078 kcal/mol

Physical Properties
Molecular Weight: 278.743 g/mol	logS: -4.3995	SlogP: 2.7643	Reactive groups: 0

Topological Properties
Globularity: 0.130774	Sterimol/B1: 2.24362	Sterimol/B2: 2.36799	Sterimol/B3: 4.08328
Sterimol/B4: 9.25795	Sterimol/L: 12.1287

Surface and Volume Properties
Accessible surface: 500.665	Positive charged surface: 319.625	Negative charged surface: 179.954	Volume: 258.5
Hydrophobic surface: 299.694	Hydrophilic surface: 200.971

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.