MMsINC Database Search


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MMsINC code: MMs02709964

Type: Neutral
Formula: C₁₇H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1cc(ccc1C)\C=C(/C#N)\c1ccc(cc1)C#N

InChI:

InChI=1/C17H11N3O2/c1-12-2-3-14(9-17(12)20(21)22)8-16(11-19)15-6-4-13(10-18)5-7-15/h2-9H,1H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.271 kcal/mol

Physical Properties
Molecular Weight: 289.294 g/mol	logS: -5.32075	SlogP: 3.83909	Reactive groups: 0

Topological Properties
Globularity: 0.0267416	Sterimol/B1: 2.66701	Sterimol/B2: 3.43781	Sterimol/B3: 3.9218
Sterimol/B4: 5.53266	Sterimol/L: 17.1538

Surface and Volume Properties
Accessible surface: 528.967	Positive charged surface: 236.266	Negative charged surface: 292.701	Volume: 273.375
Hydrophobic surface: 321.562	Hydrophilic surface: 207.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.