MMsINC Database Search


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MMsINC code: MMs00410014

Type: Neutral
Formula: C₁₉H₁₅ClN₆O

SMILES:

Clc1ccc(Nc2nc(nc(n2)N)COc2c3ncccc3ccc2)cc1

InChI:

InChI=1/C19H15ClN6O/c20-13-6-8-14(9-7-13)23-19-25-16(24-18(21)26-19)11-27-15-5-1-3-12-4-2-10-22-17(12)15/h1-10H,11H2,(H3,21,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.772 kcal/mol

Physical Properties
Molecular Weight: 378.823 g/mol	logS: -5.96781	SlogP: 4.2444	Reactive groups: 0

Topological Properties
Globularity: 0.0860776	Sterimol/B1: 2.45946	Sterimol/B2: 3.55434	Sterimol/B3: 5.95878
Sterimol/B4: 7.18423	Sterimol/L: 19.6447

Surface and Volume Properties
Accessible surface: 647.035	Positive charged surface: 373.442	Negative charged surface: 268.186	Volume: 338.25
Hydrophobic surface: 471.055	Hydrophilic surface: 175.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.