MMsINC Database Search


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MMsINC code: MMs00019215

Type: Neutral
Formula: C₁₅H₁₁N₃

SMILES:

n1c(cccc1-c1ncccc1)-c1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3436 kcal/mol

Physical Properties
Molecular Weight: 233.274 g/mol	logS: -2.33842	SlogP: 3.2056	Reactive groups: 0

Topological Properties
Globularity: 2.39248e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09888	Sterimol/B3: 2.56503
Sterimol/B4: 7.5264	Sterimol/L: 14.4172

Surface and Volume Properties
Accessible surface: 458.51	Positive charged surface: 281.371	Negative charged surface: 177.14	Volume: 234.875
Hydrophobic surface: 414.663	Hydrophilic surface: 43.847

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.