MMsINC Database Search


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MMsINC code: MMs02984218

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=[N+]([O-])\C(=C/c1c2c(n(c1)Cc1ccccc1)cccc2)\C#N

InChI:

InChI=1/C18H13N3O2/c19-11-16(21(22)23)10-15-13-20(12-14-6-2-1-3-7-14)18-9-5-4-8-17(15)18/h1-10,13H,12H2/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5757 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -5.0197	SlogP: 4.09718	Reactive groups: 1

Topological Properties
Globularity: 0.134771	Sterimol/B1: 2.32148	Sterimol/B2: 3.46623	Sterimol/B3: 4.92179
Sterimol/B4: 7.38017	Sterimol/L: 14.5573

Surface and Volume Properties
Accessible surface: 527.79	Positive charged surface: 251.909	Negative charged surface: 271.858	Volume: 287.875
Hydrophobic surface: 366.741	Hydrophilic surface: 161.049

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.