MMsINC Database Search


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MMsINC code: MMs02129565

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

O1c2c(cc(cc2)CC)C(=O)c2cc(C#N)c(nc12)N

InChI:

InChI=1/C15H11N3O2/c1-2-8-3-4-12-10(5-8)13(19)11-6-9(7-16)14(17)18-15(11)20-12/h3-6H,2H2,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6621 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -4.43197	SlogP: 2.43455	Reactive groups: 0

Topological Properties
Globularity: 0.0306709	Sterimol/B1: 2.06827	Sterimol/B2: 3.43893	Sterimol/B3: 3.78456
Sterimol/B4: 5.19878	Sterimol/L: 15.5888

Surface and Volume Properties
Accessible surface: 478.04	Positive charged surface: 280.539	Negative charged surface: 197.501	Volume: 244.375
Hydrophobic surface: 247.995	Hydrophilic surface: 230.045

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.