MMsINC Database Search


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MMsINC code: MMs00046621

Type: Neutral
Formula: C₁₂H₉N₅O

SMILES:

[O-][n+]1ccc(cc1)-c1[nH]nc(n1)-c1ccncc1

InChI:

InChI=1/C12H9N5O/c18-17-7-3-10(4-8-17)12-14-11(15-16-12)9-1-5-13-6-2-9/h1-8H,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2771 kcal/mol

Physical Properties
Molecular Weight: 239.238 g/mol	logS: -3.17171	SlogP: 1.1671	Reactive groups: 0

Topological Properties
Globularity: 3.97516e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10353	Sterimol/B3: 3.03449
Sterimol/B4: 5.22847	Sterimol/L: 15.4249

Surface and Volume Properties
Accessible surface: 438.672	Positive charged surface: 251.793	Negative charged surface: 186.879	Volume: 218
Hydrophobic surface: 320.095	Hydrophilic surface: 118.577

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.