MMsINC Database Search


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MMsINC code: MMs02216814

Type: Neutral
Formula: C₁₇H₁₉N₅O

SMILES:

O=C(Nc1ccccc1)c1nc(nc(CCC)c1CC)NC#N

InChI:

InChI=1/C17H19N5O/c1-3-8-14-13(4-2)15(22-17(21-14)19-11-18)16(23)20-12-9-6-5-7-10-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,20,23)(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2386 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -4.94825	SlogP: 3.13672	Reactive groups: 0

Topological Properties
Globularity: 0.0552657	Sterimol/B1: 2.47103	Sterimol/B2: 3.38682	Sterimol/B3: 4.60526
Sterimol/B4: 8.4857	Sterimol/L: 16.3635

Surface and Volume Properties
Accessible surface: 579.778	Positive charged surface: 367.532	Negative charged surface: 212.245	Volume: 305.25
Hydrophobic surface: 375.426	Hydrophilic surface: 204.352

Pharmacophoric Properties
Hydrogen bond donors: 2	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.