MMsINC Database Search


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MMsINC code: MMs00851159

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3Nc2ccccc2C)cc1

InChI:

InChI=1/C19H17N5O/c1-13-5-3-4-6-17(13)23-18-16-11-22-24(19(16)21-12-20-18)14-7-9-15(25-2)10-8-14/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.003 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.19526	SlogP: 3.87612	Reactive groups: 0

Topological Properties
Globularity: 0.0109312	Sterimol/B1: 2.32761	Sterimol/B2: 2.51407	Sterimol/B3: 3.0255
Sterimol/B4: 6.80112	Sterimol/L: 19.0744

Surface and Volume Properties
Accessible surface: 588.177	Positive charged surface: 394.001	Negative charged surface: 188.888	Volume: 319.375
Hydrophobic surface: 513.501	Hydrophilic surface: 74.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.