MMsINC Database Search


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MMsINC code: MMs03105907

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O1CCCC1CN1c2nc(Oc3ccccc3)ncc2N=CC1=O

InChI:

InChI=1/C17H16N4O3/c22-15-10-18-14-9-19-17(24-12-5-2-1-3-6-12)20-16(14)21(15)11-13-7-4-8-23-13/h1-3,5-6,9-10,13H,4,7-8,11H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0571 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -4.08025	SlogP: 2.4968	Reactive groups: 0

Topological Properties
Globularity: 0.0940985	Sterimol/B1: 3.52133	Sterimol/B2: 4.15846	Sterimol/B3: 4.57133
Sterimol/B4: 6.90546	Sterimol/L: 14.9865

Surface and Volume Properties
Accessible surface: 559.963	Positive charged surface: 400.616	Negative charged surface: 159.348	Volume: 297.625
Hydrophobic surface: 460.569	Hydrophilic surface: 99.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.