MMsINC Database Search


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MMsINC code: MMs01943554

Type: Neutral
Formula: C₁₇H₁₂N₆O₂

SMILES:

O=[N+]([O-])c1cc(Nc2ncnc3n(ncc23)-c2ccccc2)ccc1

InChI:

InChI=1/C17H12N6O2/c24-23(25)14-8-4-5-12(9-14)21-16-15-10-20-22(17(15)19-11-18-16)13-6-2-1-3-7-13/h1-11H,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.125 kcal/mol

Physical Properties
Molecular Weight: 332.323 g/mol	logS: -5.77464	SlogP: 3.4673	Reactive groups: 0

Topological Properties
Globularity: 0.03172	Sterimol/B1: 2.99405	Sterimol/B2: 3.36051	Sterimol/B3: 3.96426
Sterimol/B4: 5.41241	Sterimol/L: 17.3338

Surface and Volume Properties
Accessible surface: 552.468	Positive charged surface: 298.62	Negative charged surface: 248.301	Volume: 294.125
Hydrophobic surface: 402.33	Hydrophilic surface: 150.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.