MMsINC Database Search


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MMsINC code: MMs00599878

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1cccc(\N=C\c2c3c([nH]c2C)cccc3)c1C

InChI:

InChI=1/C17H15N3O2/c1-11-15(8-5-9-17(11)20(21)22)18-10-14-12(2)19-16-7-4-3-6-13(14)16/h3-10,19H,1-2H3/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9672 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.86361	SlogP: 4.44354	Reactive groups: 0

Topological Properties
Globularity: 0.0552586	Sterimol/B1: 2.37151	Sterimol/B2: 3.17344	Sterimol/B3: 4.22032
Sterimol/B4: 6.10476	Sterimol/L: 16.2435

Surface and Volume Properties
Accessible surface: 523.829	Positive charged surface: 265.809	Negative charged surface: 252.725	Volume: 280.25
Hydrophobic surface: 412.524	Hydrophilic surface: 111.305

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.