MMsINC Database Search


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MMsINC code: MMs00511897

Type: Neutral
Formula: C₁₅H₁₂N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1ncn(c1)Cc1ncccc1

InChI:

InChI=1/C15H12N4O2/c20-19(21)14-6-4-12(5-7-14)15-10-18(11-17-15)9-13-3-1-2-8-16-13/h1-8,10-11H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9363 kcal/mol

Physical Properties
Molecular Weight: 280.287 g/mol	logS: -3.7312	SlogP: 3.168	Reactive groups: 0

Topological Properties
Globularity: 0.0630727	Sterimol/B1: 2.37265	Sterimol/B2: 4.00655	Sterimol/B3: 4.49385
Sterimol/B4: 4.83095	Sterimol/L: 16.7074

Surface and Volume Properties
Accessible surface: 514.03	Positive charged surface: 290.02	Negative charged surface: 224.009	Volume: 259.875
Hydrophobic surface: 398.314	Hydrophilic surface: 115.716

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