MMsINC Database Search


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MMsINC code: MMs00292228

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCCc2ccccc2)cc1

InChI:

InChI=1/C17H15N3O2/c21-20(22)16-9-8-15(17-14(16)7-4-11-19-17)18-12-10-13-5-2-1-3-6-13/h1-9,11,18H,10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.215 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.38948	SlogP: 3.79757	Reactive groups: 0

Topological Properties
Globularity: 0.0464482	Sterimol/B1: 3.61685	Sterimol/B2: 3.62949	Sterimol/B3: 4.61977
Sterimol/B4: 5.76972	Sterimol/L: 16.1517

Surface and Volume Properties
Accessible surface: 534.275	Positive charged surface: 295.761	Negative charged surface: 233.567	Volume: 279.25
Hydrophobic surface: 427.293	Hydrophilic surface: 106.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.