MMsINC Database Search


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MMsINC code: MMs03233435

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(C)c1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1C

InChI:

InChI=1/C19H18N4O3/c1-12-7-3-4-8-13(12)22-18(24)16-17(21-11-20-16)19(25)23-14-9-5-6-10-15(14)26-2/h3-11H,1-2H3,(H,20,21)(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.01 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.44577	SlogP: 3.23132	Reactive groups: 0

Topological Properties
Globularity: 0.0285967	Sterimol/B1: 2.48783	Sterimol/B2: 3.92989	Sterimol/B3: 5.51684
Sterimol/B4: 5.91436	Sterimol/L: 17.4205

Surface and Volume Properties
Accessible surface: 616.977	Positive charged surface: 417.006	Negative charged surface: 199.971	Volume: 327.625
Hydrophobic surface: 518.812	Hydrophilic surface: 98.165

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.