MMsINC Database Search


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MMsINC code: MMs01230437

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

Oc1ccccc1-c1nc(cc(n1)Nc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9458 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.85642	SlogP: 3.90122	Reactive groups: 0

Topological Properties
Globularity: 0.0325347	Sterimol/B1: 2.29701	Sterimol/B2: 2.75341	Sterimol/B3: 2.87347
Sterimol/B4: 9.84978	Sterimol/L: 13.5975

Surface and Volume Properties
Accessible surface: 517.173	Positive charged surface: 307.286	Negative charged surface: 204.048	Volume: 274.375
Hydrophobic surface: 441.861	Hydrophilic surface: 75.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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.