MMsINC Database Search


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MMsINC code: MMs02818454

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1ccccc1\C=N\c1cc2c(nc1)cccc2

InChI:

InChI=1/C15H11N3/c1-2-7-15-12(5-1)9-14(11-18-15)17-10-13-6-3-4-8-16-13/h1-11H/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2203 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -2.79294	SlogP: 3.3804	Reactive groups: 0

Topological Properties
Globularity: 0.0180025	Sterimol/B1: 2.31137	Sterimol/B2: 2.92688	Sterimol/B3: 3.16028
Sterimol/B4: 4.72635	Sterimol/L: 16.2576

Surface and Volume Properties
Accessible surface: 473.363	Positive charged surface: 287.079	Negative charged surface: 180.749	Volume: 234
Hydrophobic surface: 413.7	Hydrophilic surface: 59.663

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.