MMsINC Database Search


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MMsINC code: MMs00845053

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C)c1cc(O)c(cc1)-c1nc(ncc1-c1ccccc1)N

InChI:

InChI=1/C17H15N3O2/c1-22-12-7-8-13(15(21)9-12)16-14(10-19-17(18)20-16)11-5-3-2-4-6-11/h2-10,21H,1H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5899 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -5.12035	SlogP: 3.107	Reactive groups: 0

Topological Properties
Globularity: 0.124542	Sterimol/B1: 2.52599	Sterimol/B2: 3.53776	Sterimol/B3: 4.50068
Sterimol/B4: 7.43849	Sterimol/L: 14.2215

Surface and Volume Properties
Accessible surface: 516.411	Positive charged surface: 361.535	Negative charged surface: 149.98	Volume: 279.75
Hydrophobic surface: 361.98	Hydrophilic surface: 154.431

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.