MMsINC Database Search


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MMsINC code: MMs02480937

Type: Neutral
Formula: C₁₃H₉N₅O₂

SMILES:

ON=Nc1cc2nc3cc(N=NO)ccc3cc2cc1

InChI:

InChI=1/C13H9N5O2/c19-17-15-10-3-1-8-5-9-2-4-11(16-18-20)7-13(9)14-12(8)6-10/h1-7H,(H,15,19)(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0936 kcal/mol

Physical Properties
Molecular Weight: 267.248 g/mol	logS: -3.39888	SlogP: 4.3338	Reactive groups: 0

Topological Properties
Globularity: 1.44241e-07	Sterimol/B1: 2.09769	Sterimol/B2: 2.09824	Sterimol/B3: 2.6251
Sterimol/B4: 5.39582	Sterimol/L: 18.2916

Surface and Volume Properties
Accessible surface: 478.585	Positive charged surface: 221.338	Negative charged surface: 246.176	Volume: 231.875
Hydrophobic surface: 322.85	Hydrophilic surface: 155.735

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.