MMsINC Database Search


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MMsINC code: MMs00593440

Type: Neutral
Formula: C₁₄H₁₀N₄O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1ncnn1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.364 kcal/mol

Physical Properties
Molecular Weight: 266.26 g/mol	logS: -5.17714	SlogP: 2.8425	Reactive groups: 0

Topological Properties
Globularity: 0.0753189	Sterimol/B1: 2.50403	Sterimol/B2: 2.84375	Sterimol/B3: 3.23326
Sterimol/B4: 8.63094	Sterimol/L: 13.1551

Surface and Volume Properties
Accessible surface: 459.935	Positive charged surface: 228.808	Negative charged surface: 231.128	Volume: 238.5
Hydrophobic surface: 312.173	Hydrophilic surface: 147.762

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.