MMsINC Database Search


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MMsINC code: MMs02794756

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O(C)c1ccc(OC)cc1Nc1ncnc(c1)-c1ccccc1

InChI:

InChI=1/C18H17N3O2/c1-22-14-8-9-17(23-2)16(10-14)21-18-11-15(19-12-20-18)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7256 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.71526	SlogP: 3.9044	Reactive groups: 0

Topological Properties
Globularity: 0.0150697	Sterimol/B1: 2.27412	Sterimol/B2: 2.55924	Sterimol/B3: 3.31078
Sterimol/B4: 9.05344	Sterimol/L: 16.6681

Surface and Volume Properties
Accessible surface: 567.554	Positive charged surface: 402.223	Negative charged surface: 159.643	Volume: 301
Hydrophobic surface: 480.734	Hydrophilic surface: 86.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.