MMsINC Database Search


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MMsINC code: MMs03480581

Type: Neutral
Formula: C₁₃H₉N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1[nH]nc(n1)-c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4053 kcal/mol

Physical Properties
Molecular Weight: 267.248 g/mol	logS: -4.88679	SlogP: 2.4419	Reactive groups: 0

Topological Properties
Globularity: 4.04127e-07	Sterimol/B1: 2.09817	Sterimol/B2: 2.10201	Sterimol/B3: 2.97326
Sterimol/B4: 6.46821	Sterimol/L: 15.0309

Surface and Volume Properties
Accessible surface: 471.505	Positive charged surface: 253.444	Negative charged surface: 218.061	Volume: 235.5
Hydrophobic surface: 312.827	Hydrophilic surface: 158.678

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.