MMsINC Database Search


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MMsINC code: MMs01527368

Type: Neutral
Formula: C₁₅H₁₃N₅O₂

SMILES:

O(C)c1ccc(N2c3nc(N)c(C#N)c(N)c3CC2=O)cc1

InChI:

InChI=1/C15H13N5O2/c1-22-9-4-2-8(3-5-9)20-12(21)6-10-13(17)11(7-16)14(18)19-15(10)20/h2-5H,6H2,1H3,(H4,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0465 kcal/mol

Physical Properties
Molecular Weight: 295.302 g/mol	logS: -2.69616	SlogP: 1.34705	Reactive groups: 0

Topological Properties
Globularity: 0.00734385	Sterimol/B1: 2.37725	Sterimol/B2: 2.38487	Sterimol/B3: 3.7789
Sterimol/B4: 6.62444	Sterimol/L: 15.6377

Surface and Volume Properties
Accessible surface: 506.833	Positive charged surface: 331.795	Negative charged surface: 175.039	Volume: 266.25
Hydrophobic surface: 266.255	Hydrophilic surface: 240.578

Pharmacophoric Properties
Hydrogen bond donors: 2	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.