MMsINC Database Search


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MMsINC code: MMs02033207

Type: Neutral
Formula: C₁₉H₁₇ClN₆

SMILES:

Clc1ccc(Nc2nc(nc3n(ncc23)C)Nc2cc(ccc2)C)cc1

InChI:

InChI=1/C19H17ClN6/c1-12-4-3-5-15(10-12)23-19-24-17(16-11-21-26(2)18(16)25-19)22-14-8-6-13(20)7-9-14/h3-11H,1-2H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.149 kcal/mol

Physical Properties
Molecular Weight: 364.84 g/mol	logS: -6.59082	SlogP: 5.17152	Reactive groups: 0

Topological Properties
Globularity: 0.0453452	Sterimol/B1: 2.53615	Sterimol/B2: 3.32084	Sterimol/B3: 4.14458
Sterimol/B4: 9.79221	Sterimol/L: 15.6565

Surface and Volume Properties
Accessible surface: 622.6	Positive charged surface: 375.611	Negative charged surface: 241.737	Volume: 335.375
Hydrophobic surface: 547.631	Hydrophilic surface: 74.969

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.