MMsINC Database Search


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MMsINC code: MMs00485836

Type: Neutral
Formula: C₁₄H₁₃N₇O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N\n1cnnc1-n1nc(cc1C)C

InChI:

InChI=1/C14H13N7O2/c1-10-6-11(2)20(18-10)14-17-15-9-19(14)16-8-12-4-3-5-13(7-12)21(22)23/h3-9H,1-2H3/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6237 kcal/mol

Physical Properties
Molecular Weight: 311.305 g/mol	logS: -4.05719	SlogP: 1.87104	Reactive groups: 0

Topological Properties
Globularity: 0.00600875	Sterimol/B1: 2.01653	Sterimol/B2: 2.51253	Sterimol/B3: 2.52809
Sterimol/B4: 8.85075	Sterimol/L: 16.5961

Surface and Volume Properties
Accessible surface: 543.595	Positive charged surface: 284.054	Negative charged surface: 259.541	Volume: 278.125
Hydrophobic surface: 388.559	Hydrophilic surface: 155.036

Pharmacophoric Properties
Hydrogen bond donors: 0	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.