MMsINC Database Search


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MMsINC code: MMs01078794

Type: Neutral
Formula: C₁₃H₉N₃O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C13H9N3O2/c17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15-13/h1-8H,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.64 kcal/mol

Physical Properties
Molecular Weight: 239.234 g/mol	logS: -5.28047	SlogP: 3.1381	Reactive groups: 0

Topological Properties
Globularity: 4.10278e-07	Sterimol/B1: 2.09727	Sterimol/B2: 2.10289	Sterimol/B3: 3.29693
Sterimol/B4: 4.61588	Sterimol/L: 15.078

Surface and Volume Properties
Accessible surface: 444.628	Positive charged surface: 198.561	Negative charged surface: 246.067	Volume: 215.375
Hydrophobic surface: 327.341	Hydrophilic surface: 117.287

Pharmacophoric Properties
Hydrogen bond donors: 2	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.