MMsINC Database Search


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MMsINC code: MMs03256838

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

On1c(-c2ccc(cc2)C)c([n+]([O-])c1-c1cccnc1)C

InChI:

InChI=1/C16H15N3O2/c1-11-5-7-13(8-6-11)15-12(2)18(20)16(19(15)21)14-4-3-9-17-10-14/h3-10,21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3259 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.54686	SlogP: 2.70464	Reactive groups: 0

Topological Properties
Globularity: 0.0410905	Sterimol/B1: 2.74312	Sterimol/B2: 2.85741	Sterimol/B3: 3.06955
Sterimol/B4: 6.09389	Sterimol/L: 16.2443

Surface and Volume Properties
Accessible surface: 513.523	Positive charged surface: 299.276	Negative charged surface: 214.247	Volume: 271.25
Hydrophobic surface: 415.467	Hydrophilic surface: 98.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.