MMsINC Database Search


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MMsINC code: MMs01299425

Type: Neutral
Formula: C₁₂H₉N₃O₂

SMILES:

O=C1Nc2n(nc(C)c2C=O)-c2c1cccc2

InChI:

InChI=1/C12H9N3O2/c1-7-9(6-16)11-13-12(17)8-4-2-3-5-10(8)15(11)14-7/h2-6H,1H3,(H,13,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0399 kcal/mol

Physical Properties
Molecular Weight: 227.223 g/mol	logS: -2.49404	SlogP: 1.55892	Reactive groups: 1

Topological Properties
Globularity: 0.00720184	Sterimol/B1: 2.09813	Sterimol/B2: 2.4985	Sterimol/B3: 2.51211
Sterimol/B4: 6.46003	Sterimol/L: 12.6878

Surface and Volume Properties
Accessible surface: 407.553	Positive charged surface: 217.664	Negative charged surface: 189.889	Volume: 204.375
Hydrophobic surface: 276.136	Hydrophilic surface: 131.417

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.