MMsINC Database Search


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MMsINC code: MMs02802805

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1ccc(Nc2n3c(nc2C)C=CC=C3)cc1

InChI:

InChI=1/C15H15N3O/c1-11-15(18-10-4-3-5-14(18)16-11)17-12-6-8-13(19-2)9-7-12/h3-10,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5843 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.91107	SlogP: 3.44122	Reactive groups: 0

Topological Properties
Globularity: 0.162562	Sterimol/B1: 2.16204	Sterimol/B2: 2.5258	Sterimol/B3: 4.97024
Sterimol/B4: 8.03923	Sterimol/L: 13.528

Surface and Volume Properties
Accessible surface: 486.775	Positive charged surface: 313.012	Negative charged surface: 173.763	Volume: 252.75
Hydrophobic surface: 441.726	Hydrophilic surface: 45.049

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.