MMsINC Database Search


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MMsINC code: MMs02798754

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1ncc(NC(=O)c2ccncc2)cc1

InChI:

InChI=1/C19H16N4O3/c1-26-16-4-2-3-14(11-16)19(25)23-17-6-5-15(12-21-17)22-18(24)13-7-9-20-10-8-13/h2-12H,1H3,(H,22,24)(H,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.93 kcal/mol

Physical Properties
Molecular Weight: 348.362 g/mol	logS: -3.17022	SlogP: 2.9898	Reactive groups: 0

Topological Properties
Globularity: 0.00994136	Sterimol/B1: 2.47166	Sterimol/B2: 2.68851	Sterimol/B3: 3.1689
Sterimol/B4: 5.46183	Sterimol/L: 21.1709

Surface and Volume Properties
Accessible surface: 617.452	Positive charged surface: 420.738	Negative charged surface: 196.714	Volume: 324.75
Hydrophobic surface: 497.28	Hydrophilic surface: 120.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.