MMsINC Database Search


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MMsINC code: MMs00851569

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1cc(Nc2ncnc3n(ncc23)-c2cc(ccc2)C)ccc1C

InChI:

InChI=1/C19H16ClN5/c1-12-4-3-5-15(8-12)25-19-16(10-23-25)18(21-11-22-19)24-14-7-6-13(2)17(20)9-14/h3-11H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9621 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.35309	SlogP: 4.82934	Reactive groups: 0

Topological Properties
Globularity: 0.0276234	Sterimol/B1: 2.825	Sterimol/B2: 3.69815	Sterimol/B3: 4.12455
Sterimol/B4: 5.17931	Sterimol/L: 19.1106

Surface and Volume Properties
Accessible surface: 596.752	Positive charged surface: 347.428	Negative charged surface: 244.408	Volume: 326.875
Hydrophobic surface: 525.243	Hydrophilic surface: 71.509

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.