MMsINC Database Search


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MMsINC code: MMs00073072

Type: Neutral
Formula: C₁₅H₁₁N₃O

SMILES:

o1c2c(nc1-c1cc3[nH]c(nc3cc1)C)cccc2

InChI:

InChI=1/C15H11N3O/c1-9-16-11-7-6-10(8-13(11)17-9)15-18-12-4-2-3-5-14(12)19-15/h2-8H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9969 kcal/mol

Physical Properties
Molecular Weight: 249.273 g/mol	logS: -5.11254	SlogP: 3.67952	Reactive groups: 0

Topological Properties
Globularity: 0.00306973	Sterimol/B1: 2.09865	Sterimol/B2: 2.51208	Sterimol/B3: 3.48038
Sterimol/B4: 5.33872	Sterimol/L: 16.4645

Surface and Volume Properties
Accessible surface: 480.815	Positive charged surface: 280.858	Negative charged surface: 199.957	Volume: 236.5
Hydrophobic surface: 393.138	Hydrophilic surface: 87.677

Pharmacophoric Properties
Hydrogen bond donors: 2	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.