MMsINC Database Search


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MMsINC code: MMs03787167

Type: Neutral
Formula: C₁₆H₁₁N₇O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)\C=N\NC1=Nn2c(nnc2)-c2c1cccc2

InChI:

InChI=1/C16H11N7O2/c24-23(25)12-5-3-4-11(8-12)9-17-19-15-13-6-1-2-7-14(13)16-20-18-10-22(16)21-15/h1-10H,(H,19,21)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.753 kcal/mol

Physical Properties
Molecular Weight: 333.311 g/mol	logS: -5.86208	SlogP: 2.0003	Reactive groups: 0

Topological Properties
Globularity: 2.4419e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.1044	Sterimol/B3: 2.5605
Sterimol/B4: 8.29399	Sterimol/L: 17.648

Surface and Volume Properties
Accessible surface: 564.378	Positive charged surface: 281.315	Negative charged surface: 283.063	Volume: 290.25
Hydrophobic surface: 378.71	Hydrophilic surface: 185.668

Pharmacophoric Properties
Hydrogen bond donors: 1	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.