MMsINC Database Search


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MMsINC code: MMs00549587

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O=[N+]([O-])c1ccc(\N=C\c2c3c([nH]c2C)cccc3)cc1

InChI:

InChI=1/C16H13N3O2/c1-11-15(14-4-2-3-5-16(14)18-11)10-17-12-6-8-13(9-7-12)19(20)21/h2-10,18H,1H3/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9694 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -4.70314	SlogP: 4.13512	Reactive groups: 0

Topological Properties
Globularity: 0.0259667	Sterimol/B1: 2.22394	Sterimol/B2: 2.49164	Sterimol/B3: 3.21353
Sterimol/B4: 7.72456	Sterimol/L: 16.6047

Surface and Volume Properties
Accessible surface: 513.404	Positive charged surface: 251.021	Negative charged surface: 256.568	Volume: 265.375
Hydrophobic surface: 389.598	Hydrophilic surface: 123.806

Pharmacophoric Properties
Hydrogen bond donors: 1	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.