MMsINC Database Search


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MMsINC code: MMs02168586

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1cc2c(n(cc2\C=C\C#N)Cc2ccccc2)cc1

InChI:

InChI=1/C18H13N3O2/c19-10-4-7-15-13-20(12-14-5-2-1-3-6-14)18-9-8-16(21(22)23)11-17(15)18/h1-9,11,13H,12H2/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8274 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.98367	SlogP: 4.40098	Reactive groups: 0

Topological Properties
Globularity: 0.117639	Sterimol/B1: 2.2612	Sterimol/B2: 5.2091	Sterimol/B3: 6.51538
Sterimol/B4: 7.05938	Sterimol/L: 13.0302

Surface and Volume Properties
Accessible surface: 542.492	Positive charged surface: 234.173	Negative charged surface: 303.03	Volume: 289.75
Hydrophobic surface: 352.995	Hydrophilic surface: 189.497

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.