MMsINC Database Search


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MMsINC code: MMs02694833

Type: Neutral
Formula: C₁₃H₉N₅O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)-c1nc([nH]n1)-c1ncccc1

InChI:

InChI=1/C13H9N5O2/c19-18(20)10-6-4-9(5-7-10)12-15-13(17-16-12)11-3-1-2-8-14-11/h1-8H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7825 kcal/mol

Physical Properties
Molecular Weight: 267.248 g/mol	logS: -4.85559	SlogP: 2.4419	Reactive groups: 0

Topological Properties
Globularity: 2.84758e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10316	Sterimol/B3: 2.54665
Sterimol/B4: 5.76922	Sterimol/L: 16.7914

Surface and Volume Properties
Accessible surface: 478.306	Positive charged surface: 247.417	Negative charged surface: 230.889	Volume: 233.375
Hydrophobic surface: 315.167	Hydrophilic surface: 163.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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.