MMsINC Database Search


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MMsINC code: MMs01732184

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)c1[nH]nc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C17H15N3O/c1-12-7-9-13(10-8-12)15-11-16(20-19-15)17(21)18-14-5-3-2-4-6-14/h2-11H,1H3,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5766 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.81293	SlogP: 3.63742	Reactive groups: 0

Topological Properties
Globularity: 0.00840986	Sterimol/B1: 2.52734	Sterimol/B2: 2.78119	Sterimol/B3: 3.441
Sterimol/B4: 4.37251	Sterimol/L: 18.6683

Surface and Volume Properties
Accessible surface: 535.636	Positive charged surface: 295.445	Negative charged surface: 240.191	Volume: 274.625
Hydrophobic surface: 432.359	Hydrophilic surface: 103.277

Pharmacophoric Properties
Hydrogen bond donors: 3	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.