MMsINC Database Search


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MMsINC code: MMs02901542

Type: Neutral
Formula: C₁₃H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1nc2ncc(cc2n1C)-c1ccccc1

InChI:

InChI=1/C13H10N4O2/c1-16-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(16)17(18)19/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.27 kcal/mol

Physical Properties
Molecular Weight: 254.249 g/mol	logS: -5.49586	SlogP: 2.9027	Reactive groups: 0

Topological Properties
Globularity: 0.00457579	Sterimol/B1: 2.10307	Sterimol/B2: 2.37112	Sterimol/B3: 2.51284
Sterimol/B4: 6.11286	Sterimol/L: 15.0668

Surface and Volume Properties
Accessible surface: 448.747	Positive charged surface: 223.738	Negative charged surface: 213.938	Volume: 226.5
Hydrophobic surface: 307.699	Hydrophilic surface: 141.048

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.