MMsINC Database Search


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MMsINC code: MMs00254492

Type: Neutral
Formula: C₁₅H₁₂N₂

SMILES:

n1c2c(ncc1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C15H12N2/c1-11-6-8-12(9-7-11)15-10-16-13-4-2-3-5-14(13)17-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5807 kcal/mol

Physical Properties
Molecular Weight: 220.275 g/mol	logS: -3.55318	SlogP: 3.60522	Reactive groups: 0

Topological Properties
Globularity: 0.00392349	Sterimol/B1: 2.10223	Sterimol/B2: 2.51205	Sterimol/B3: 3.62326
Sterimol/B4: 4.45013	Sterimol/L: 15.1014

Surface and Volume Properties
Accessible surface: 448.726	Positive charged surface: 256.093	Negative charged surface: 187.322	Volume: 223.25
Hydrophobic surface: 408.023	Hydrophilic surface: 40.703

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.