MMsINC Database Search


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MMsINC code: MMs00851165

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3Nc2ccccc2CC)cc1

InChI:

InChI=1/C19H16ClN5/c1-2-13-5-3-4-6-17(13)24-18-16-11-23-25(19(16)22-12-21-18)15-9-7-14(20)8-10-15/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)=102.265 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.39439	SlogP: 4.77487	Reactive groups: 0

Topological Properties
Globularity: 0.0266693	Sterimol/B1: 2.48649	Sterimol/B2: 2.65817	Sterimol/B3: 3.27252
Sterimol/B4: 7.44009	Sterimol/L: 18.4441

Surface and Volume Properties
Accessible surface: 592.948	Positive charged surface: 330.221	Negative charged surface: 257.283	Volume: 325.375
Hydrophobic surface: 509.633	Hydrophilic surface: 83.315

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.