MMsINC Database Search


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MMsINC code: MMs02224368

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1nc(NCCc2ccccc2)c2ncn(c2n1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5688 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.46293	SlogP: 4.12347	Reactive groups: 1

Topological Properties
Globularity: 0.0355281	Sterimol/B1: 3.4416	Sterimol/B2: 3.90126	Sterimol/B3: 4.72673
Sterimol/B4: 4.91943	Sterimol/L: 19.8614

Surface and Volume Properties
Accessible surface: 627.396	Positive charged surface: 344.942	Negative charged surface: 282.454	Volume: 327.75
Hydrophobic surface: 553.004	Hydrophilic surface: 74.392

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.