MMsINC Database Search


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MMsINC code: MMs00448844

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1c2c(cc1-c1ccc(N)cc1)cccc2

InChI:

InChI=1/C14H12N2/c15-12-7-5-10(6-8-12)14-9-11-3-1-2-4-13(11)16-14/h1-9,16H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.775 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.79084	SlogP: 3.4171	Reactive groups: 0

Topological Properties
Globularity: 3.58181e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10335	Sterimol/B3: 3.28125
Sterimol/B4: 4.63335	Sterimol/L: 14.5753

Surface and Volume Properties
Accessible surface: 434.804	Positive charged surface: 235.239	Negative charged surface: 193.721	Volume: 211.375
Hydrophobic surface: 350.272	Hydrophilic surface: 84.532

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