MMsINC Database Search


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MMsINC code: MMs00851152

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCCc2ccccc2)cc1

InChI:

InChI=1/C19H16ClN5/c20-15-6-8-16(9-7-15)25-19-17(12-24-25)18(22-13-23-19)21-11-10-14-4-2-1-3-5-14/h1-9,12-13H,10-11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.73 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -5.72421	SlogP: 4.12347	Reactive groups: 0

Topological Properties
Globularity: 0.0307563	Sterimol/B1: 3.50481	Sterimol/B2: 3.72257	Sterimol/B3: 3.87685
Sterimol/B4: 4.95931	Sterimol/L: 21.0266

Surface and Volume Properties
Accessible surface: 617.515	Positive charged surface: 353.45	Negative charged surface: 257.852	Volume: 327
Hydrophobic surface: 533.256	Hydrophilic surface: 84.259

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.