MMsINC Database Search


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MMsINC code: MMs00085593

Type: Neutral
Formula: C₁₂H₉N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]ncc1

InChI:

InChI=1/C12H9N5O2/c18-11(9-5-6-13-15-9)17-16-10-7-3-1-2-4-8(7)14-12(10)19/h1-6H,(H,13,15)(H,17,18)(H,14,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6389 kcal/mol

Physical Properties
Molecular Weight: 255.237 g/mol	logS: -2.77684	SlogP: 0.4959	Reactive groups: 0

Topological Properties
Globularity: 3.56083e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10048	Sterimol/B3: 2.44427
Sterimol/B4: 5.80872	Sterimol/L: 16.2618

Surface and Volume Properties
Accessible surface: 466.55	Positive charged surface: 264.879	Negative charged surface: 201.671	Volume: 225
Hydrophobic surface: 268.404	Hydrophilic surface: 198.146

Pharmacophoric Properties
Hydrogen bond donors: 4	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.