MMsINC Database Search


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MMsINC code: MMs01947396

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

o1nc(nc1N=[N+]([O-])c1ccccc1)-c1ccccc1

InChI:

InChI=1/C14H10N4O2/c19-18(12-9-5-2-6-10-12)16-14-15-13(17-20-14)11-7-3-1-4-8-11/h1-10H/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.946 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -6.17974	SlogP: 3.6623	Reactive groups: 0

Topological Properties
Globularity: 0.0590715	Sterimol/B1: 2.9471	Sterimol/B2: 3.51584	Sterimol/B3: 4.02479
Sterimol/B4: 5.23192	Sterimol/L: 14.6014

Surface and Volume Properties
Accessible surface: 472.086	Positive charged surface: 209.932	Negative charged surface: 262.154	Volume: 240.375
Hydrophobic surface: 363.754	Hydrophilic surface: 108.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.