MMsINC Database Search


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MMsINC code: MMs00109723

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C(n1nnc2c1cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C15H13N3O/c1-10-7-8-12(9-11(10)2)15(19)18-14-6-4-3-5-13(14)16-17-18/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8918 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -4.15372	SlogP: 2.73664	Reactive groups: 0

Topological Properties
Globularity: 0.00764608	Sterimol/B1: 2.08729	Sterimol/B2: 2.65753	Sterimol/B3: 4.2578
Sterimol/B4: 4.39692	Sterimol/L: 15.1303

Surface and Volume Properties
Accessible surface: 469.155	Positive charged surface: 237.187	Negative charged surface: 231.968	Volume: 241.75
Hydrophobic surface: 390.933	Hydrophilic surface: 78.222

Pharmacophoric Properties
Hydrogen bond donors: 0	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.