MMsINC Database Search


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MMsINC code: MMs00756322

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O=[N+]([O-])c1ccc(Nc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C14H11N3O2/c18-17(19)11-7-5-10(6-8-11)16-14-9-15-13-4-2-1-3-12(13)14/h1-9,15-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0869 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -4.08533	SlogP: 3.8197	Reactive groups: 0

Topological Properties
Globularity: 0.0206349	Sterimol/B1: 2.38891	Sterimol/B2: 2.72158	Sterimol/B3: 2.88987
Sterimol/B4: 5.33774	Sterimol/L: 15.8466

Surface and Volume Properties
Accessible surface: 461.624	Positive charged surface: 218.954	Negative charged surface: 237.746	Volume: 232.125
Hydrophobic surface: 321.922	Hydrophilic surface: 139.702

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