MMsINC Database Search


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MMsINC code: MMs00828242

Type: Neutral
Formula: C₁₄H₁₄N₆O₃

SMILES:

O=C(Nc1ccc(N\C(=N/[N+](=O)[O-])\N)cc1)Nc1ccccc1

InChI:

InChI=1/C14H14N6O3/c15-13(19-20(22)23)16-11-6-8-12(9-7-11)18-14(21)17-10-4-2-1-3-5-10/h1-9H,(H3,15,16,19)(H2,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5878 kcal/mol

Physical Properties
Molecular Weight: 314.305 g/mol	logS: -4.36875	SlogP: 2.2489	Reactive groups: 1

Topological Properties
Globularity: 0.0171327	Sterimol/B1: 2.73537	Sterimol/B2: 2.83243	Sterimol/B3: 3.0147
Sterimol/B4: 5.38573	Sterimol/L: 18.2203

Surface and Volume Properties
Accessible surface: 552.519	Positive charged surface: 304.426	Negative charged surface: 248.093	Volume: 273.875
Hydrophobic surface: 321.151	Hydrophilic surface: 231.368

Pharmacophoric Properties
Hydrogen bond donors: 4	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.