MMsINC Database Search


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MMsINC code: MMs02505398

Type: Neutral
Formula: C₁₅H₁₄N₈O₂

SMILES:

OC(CN=[N+]=[N-])Cn1c2ncnc(NC(=O)c3ccccc3)c2nc1

InChI:

InChI=1/C15H14N8O2/c16-22-20-6-11(24)7-23-9-19-12-13(17-8-18-14(12)23)21-15(25)10-4-2-1-3-5-10/h1-5,8-9,11,24H,6-7H2,(H,17,18,21,25)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5199 kcal/mol

Physical Properties
Molecular Weight: 338.331 g/mol	logS: -3.61078	SlogP: 2.0162	Reactive groups: 1

Topological Properties
Globularity: 0.0264548	Sterimol/B1: 3.32605	Sterimol/B2: 3.48033	Sterimol/B3: 3.49296
Sterimol/B4: 6.19089	Sterimol/L: 19.8332

Surface and Volume Properties
Accessible surface: 585.928	Positive charged surface: 352.051	Negative charged surface: 233.877	Volume: 298.25
Hydrophobic surface: 342.433	Hydrophilic surface: 243.495

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.