MMsINC Database Search


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MMsINC code: MMs02029075

Type: Neutral
Formula: C₁₇H₁₇N₃O₂

SMILES:

O(C)c1ccc(cc1)C(=O)NCCc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C17H17N3O2/c1-22-15-7-5-13(6-8-15)17(21)18-10-9-14-12-20-11-3-2-4-16(20)19-14/h2-8,11-12H,9-10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1755 kcal/mol

Physical Properties
Molecular Weight: 295.342 g/mol	logS: -2.79452	SlogP: 2.36167	Reactive groups: 0

Topological Properties
Globularity: 0.0190947	Sterimol/B1: 2.48029	Sterimol/B2: 2.74963	Sterimol/B3: 3.24386
Sterimol/B4: 5.50802	Sterimol/L: 19.9546

Surface and Volume Properties
Accessible surface: 568.562	Positive charged surface: 359.114	Negative charged surface: 209.449	Volume: 289.625
Hydrophobic surface: 483.587	Hydrophilic surface: 84.975

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.