MMsINC Database Search


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MMsINC code: MMs02818457

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1c2c(ccc1\C=N\c1cccnc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4318 kcal/mol

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

Topological Properties
Globularity: 0.0175777	Sterimol/B1: 2.71239	Sterimol/B2: 2.87503	Sterimol/B3: 3.57562
Sterimol/B4: 5.03134	Sterimol/L: 16.0794

Surface and Volume Properties
Accessible surface: 469.398	Positive charged surface: 285.07	Negative charged surface: 178.792	Volume: 232.5
Hydrophobic surface: 411.227	Hydrophilic surface: 58.171

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.