MMsINC Database Search


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MMsINC code: MMs03168558

Type: Neutral
Formula: C₁₁H₈N₆O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)-c1nc(N)c2c([nH]nc2)n1

InChI:

InChI=1/C11H8N6O2/c12-9-8-5-13-16-11(8)15-10(14-9)6-2-1-3-7(4-6)17(18)19/h1-5H,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2624 kcal/mol

Physical Properties
Molecular Weight: 256.225 g/mol	logS: -4.84299	SlogP: 1.5103	Reactive groups: 0

Topological Properties
Globularity: 1.91328e-07	Sterimol/B1: 2.09704	Sterimol/B2: 2.09814	Sterimol/B3: 2.48053
Sterimol/B4: 6.48819	Sterimol/L: 13.8931

Surface and Volume Properties
Accessible surface: 441.13	Positive charged surface: 237.826	Negative charged surface: 191.658	Volume: 213.5
Hydrophobic surface: 205.74	Hydrophilic surface: 235.39

Pharmacophoric Properties
Hydrogen bond donors: 4	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.