MMsINC Database Search


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MMsINC code: MMs00554534

Type: Neutral
Formula: C₂₂H₁₉N₅O

SMILES:

O=C(N\N=C(/Cn1c2c(nc1)cccc2)\c1ccccc1)c1ccccc1N

InChI:

InChI=1/C22H19N5O/c23-18-11-5-4-10-17(18)22(28)26-25-20(16-8-2-1-3-9-16)14-27-15-24-19-12-6-7-13-21(19)27/h1-13,15H,14,23H2,(H,26,28)/b25-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.241 kcal/mol

Physical Properties
Molecular Weight: 369.428 g/mol	logS: -5.66588	SlogP: 3.7192	Reactive groups: 0

Topological Properties
Globularity: 0.112761	Sterimol/B1: 2.49162	Sterimol/B2: 4.17399	Sterimol/B3: 4.5114
Sterimol/B4: 8.84044	Sterimol/L: 16.1478

Surface and Volume Properties
Accessible surface: 622.738	Positive charged surface: 375.199	Negative charged surface: 247.54	Volume: 356.5
Hydrophobic surface: 499.82	Hydrophilic surface: 122.918

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.