MMsINC Database Search


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MMsINC code: MMs00611404

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1c(n(nc1C)-c1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9203 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -5.38218	SlogP: 4.06434	Reactive groups: 0

Topological Properties
Globularity: 0.0830369	Sterimol/B1: 2.11788	Sterimol/B2: 2.24013	Sterimol/B3: 5.45625
Sterimol/B4: 6.78424	Sterimol/L: 16.2287

Surface and Volume Properties
Accessible surface: 528.788	Positive charged surface: 257.59	Negative charged surface: 271.198	Volume: 282.25
Hydrophobic surface: 427.745	Hydrophilic surface: 101.043

Pharmacophoric Properties
Hydrogen bond donors: 0	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.