MMsINC Database Search


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MMsINC code: MMs02815859

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1ccc2c(cccc2)c1Cc1ncccc1

InChI:

InChI=1/C15H12N2/c1-2-7-14-12(5-1)8-10-17-15(14)11-13-6-3-4-9-16-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1227 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -2.85525	SlogP: 3.22057	Reactive groups: 0

Topological Properties
Globularity: 0.145127	Sterimol/B1: 2.90983	Sterimol/B2: 3.25824	Sterimol/B3: 3.74947
Sterimol/B4: 6.82458	Sterimol/L: 12.5261

Surface and Volume Properties
Accessible surface: 442.881	Positive charged surface: 286.608	Negative charged surface: 147.719	Volume: 227.875
Hydrophobic surface: 433.69	Hydrophilic surface: 9.191

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.