MMsINC Database Search


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MMsINC code: MMs00250773

Type: Neutral
Formula: C₁₉H₂₀N₆O₂

SMILES:

O=C(Nc1ccccc1-c1nn(nn1)CC(=O)Nc1ccc(cc1)C)CC

InChI:

InChI=1/C19H20N6O2/c1-3-17(26)21-16-7-5-4-6-15(16)19-22-24-25(23-19)12-18(27)20-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,20,27)(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0498 kcal/mol

Physical Properties
Molecular Weight: 364.409 g/mol	logS: -4.7967	SlogP: 2.90212	Reactive groups: 0

Topological Properties
Globularity: 0.076344	Sterimol/B1: 2.53556	Sterimol/B2: 3.76152	Sterimol/B3: 5.43424
Sterimol/B4: 8.85241	Sterimol/L: 19.0174

Surface and Volume Properties
Accessible surface: 658.433	Positive charged surface: 402.773	Negative charged surface: 255.66	Volume: 347.25
Hydrophobic surface: 513.853	Hydrophilic surface: 144.58

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.