MMsINC Database Search


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MMsINC code: MMs02798746

Type: Neutral
Formula: C₁₉H₁₆N₄O₃

SMILES:

O(C)c1ccccc1C(=O)Nc1ncc(NC(=O)c2cccnc2)cc1

InChI:

InChI=1/C19H16N4O3/c1-26-16-7-3-2-6-15(16)19(25)23-17-9-8-14(12-21-17)22-18(24)13-5-4-10-20-11-13/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)=120.704 kcal/mol

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

Topological Properties
Globularity: 0.0104067	Sterimol/B1: 2.48469	Sterimol/B2: 2.54827	Sterimol/B3: 2.93812
Sterimol/B4: 7.4628	Sterimol/L: 20.2877

Surface and Volume Properties
Accessible surface: 611.067	Positive charged surface: 422.189	Negative charged surface: 188.878	Volume: 323
Hydrophobic surface: 502.486	Hydrophilic surface: 108.581

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.