MMsINC Database Search


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MMsINC code: MMs02244849

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1cnc(nc1-c1ccccc1O)N

InChI:

InChI=1/C17H15N3O2/c1-22-12-8-6-11(7-9-12)14-10-19-17(18)20-16(14)13-4-2-3-5-15(13)21/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)=61.195 kcal/mol

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

Topological Properties
Globularity: 0.110152	Sterimol/B1: 2.50442	Sterimol/B2: 4.53226	Sterimol/B3: 4.70509
Sterimol/B4: 6.28601	Sterimol/L: 14.8269

Surface and Volume Properties
Accessible surface: 512.58	Positive charged surface: 356.17	Negative charged surface: 150.397	Volume: 278.875
Hydrophobic surface: 359.226	Hydrophilic surface: 153.354

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.