MMsINC Database Search


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MMsINC code: MMs01735953

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H16ClN5/c1-2-13-3-7-15(8-4-13)24-18-17-11-23-25(19(17)22-12-21-18)16-9-5-14(20)6-10-16/h3-12H,2H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.061 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.70784	SlogP: 4.77487	Reactive groups: 0

Topological Properties
Globularity: 0.0269498	Sterimol/B1: 2.42174	Sterimol/B2: 4.00096	Sterimol/B3: 4.01781
Sterimol/B4: 4.8965	Sterimol/L: 20.6912

Surface and Volume Properties
Accessible surface: 607.52	Positive charged surface: 348.752	Negative charged surface: 254.181	Volume: 327.125
Hydrophobic surface: 511.86	Hydrophilic surface: 95.66

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.