MMsINC Database Search


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MMsINC code: MMs01249556

Type: Neutral
Formula: C₂₁H₁₉N₅O

SMILES:

O=C(NCc1ccccc1)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C21H19N5O/c1-2-12-26-19(22)17(21(27)23-13-14-8-4-3-5-9-14)18-20(26)25-16-11-7-6-10-15(16)24-18/h2-11H,1,12-13,22H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1519 kcal/mol

Physical Properties
Molecular Weight: 357.417 g/mol	logS: -4.98881	SlogP: 3.8155	Reactive groups: 0

Topological Properties
Globularity: 0.114887	Sterimol/B1: 2.097	Sterimol/B2: 2.51033	Sterimol/B3: 6.72496
Sterimol/B4: 10.211	Sterimol/L: 15.7244

Surface and Volume Properties
Accessible surface: 650.533	Positive charged surface: 382.808	Negative charged surface: 267.725	Volume: 349.125
Hydrophobic surface: 468.029	Hydrophilic surface: 182.504

Pharmacophoric Properties
Hydrogen bond donors: 2	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.