MMsINC Database Search


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MMsINC code: MMs02613827

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1-c1cn(nc1)-c1ccc(cc1)C

InChI:

InChI=1/C16H13N3O2/c1-12-6-8-14(9-7-12)18-11-13(10-17-18)15-4-2-3-5-16(15)19(20)21/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5334 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -5.22932	SlogP: 3.75592	Reactive groups: 0

Topological Properties
Globularity: 0.0402665	Sterimol/B1: 3.07001	Sterimol/B2: 3.46411	Sterimol/B3: 3.71647
Sterimol/B4: 4.94278	Sterimol/L: 16.1526

Surface and Volume Properties
Accessible surface: 504.973	Positive charged surface: 251.32	Negative charged surface: 253.653	Volume: 263.75
Hydrophobic surface: 418.206	Hydrophilic surface: 86.767

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.