MMsINC Database Search


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MMsINC code: MMs01870983

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1c2c(cccc2)c(N)c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7215 kcal/mol

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

Topological Properties
Globularity: 0.0332983	Sterimol/B1: 2.73272	Sterimol/B2: 2.7478	Sterimol/B3: 3.86792
Sterimol/B4: 4.47239	Sterimol/L: 13.7994

Surface and Volume Properties
Accessible surface: 430.766	Positive charged surface: 238.037	Negative charged surface: 186.479	Volume: 210.5
Hydrophobic surface: 363.213	Hydrophilic surface: 67.553

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.