MMsINC Database Search


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MMsINC code: MMs01008342

Type: Neutral
Formula: C₂₀H₁₇N₃S

SMILES:

s1cccc1C1=NC(=Nc2cc(ccc2N1)CC)c1ccccc1

InChI:

InChI=1/C20H17N3S/c1-2-14-10-11-16-17(13-14)22-19(15-7-4-3-5-8-15)23-20(21-16)18-9-6-12-24-18/h3-13H,2H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8392 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -6.67379	SlogP: 5.26107	Reactive groups: 0

Topological Properties
Globularity: 0.0181555	Sterimol/B1: 2.03489	Sterimol/B2: 3.44377	Sterimol/B3: 6.58358
Sterimol/B4: 7.23031	Sterimol/L: 15.3514

Surface and Volume Properties
Accessible surface: 587.78	Positive charged surface: 307.386	Negative charged surface: 280.394	Volume: 323.875
Hydrophobic surface: 533.248	Hydrophilic surface: 54.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.