MMsINC Database Search


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MMsINC code: MMs03413369

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(CC)c1ccccc1NC(=O)Nc1nc2c(cc1)cncc2

InChI:

InChI=1/C17H16N4O2/c1-2-23-15-6-4-3-5-14(15)20-17(22)21-16-8-7-12-11-18-10-9-13(12)19-16/h3-11H,2H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3172 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.2713	SlogP: 3.6725	Reactive groups: 0

Topological Properties
Globularity: 0.0231587	Sterimol/B1: 2.17432	Sterimol/B2: 2.27795	Sterimol/B3: 3.48432
Sterimol/B4: 7.96329	Sterimol/L: 16.6949

Surface and Volume Properties
Accessible surface: 565.914	Positive charged surface: 387.77	Negative charged surface: 172.454	Volume: 291.375
Hydrophobic surface: 443.859	Hydrophilic surface: 122.055

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.