MMsINC Database Search


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MMsINC code: MMs00363708

Type: Neutral
Formula: C₂₃H₁₉N₅O₂

SMILES:

O=C/1N(N=C(\C\1=N\Nc1ccc(NC(=O)C)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H19N5O2/c1-16(29)24-18-12-14-19(15-13-18)25-26-22-21(17-8-4-2-5-9-17)27-28(23(22)30)20-10-6-3-7-11-20/h2-15,25H,1H3,(H,24,29)/b26-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.2 kcal/mol

Physical Properties
Molecular Weight: 397.438 g/mol	logS: -6.09248	SlogP: 3.864	Reactive groups: 0

Topological Properties
Globularity: 0.00396926	Sterimol/B1: 2.37086	Sterimol/B2: 2.72988	Sterimol/B3: 5.28801
Sterimol/B4: 9.02141	Sterimol/L: 19.8715

Surface and Volume Properties
Accessible surface: 681.248	Positive charged surface: 368.004	Negative charged surface: 313.244	Volume: 378.375
Hydrophobic surface: 563.953	Hydrophilic surface: 117.295

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.