MMsINC Database Search


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MMsINC code: MMs00851563

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C19H16ClN5/c1-12-7-13(2)9-15(8-12)24-18-17-10-23-25(19(17)22-11-21-18)16-5-3-14(20)4-6-16/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)=97.5478 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.66654	SlogP: 4.82934	Reactive groups: 0

Topological Properties
Globularity: 0.0175263	Sterimol/B1: 1.99351	Sterimol/B2: 2.55996	Sterimol/B3: 3.38874
Sterimol/B4: 7.15085	Sterimol/L: 19.2295

Surface and Volume Properties
Accessible surface: 606.787	Positive charged surface: 346.702	Negative charged surface: 254.792	Volume: 324.875
Hydrophobic surface: 534.861	Hydrophilic surface: 71.926

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.