MMsINC Database Search


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MMsINC code: MMs00488898

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1c2cc(ccc2cc1-c1cccnc1)C

InChI:

InChI=1/C14H12N2/c1-10-4-5-11-8-14(16-13(11)7-10)12-3-2-6-15-9-12/h2-9,16H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5423 kcal/mol

Physical Properties
Molecular Weight: 208.264 g/mol	logS: -3.28574	SlogP: 3.53832	Reactive groups: 0

Topological Properties
Globularity: 0.00447172	Sterimol/B1: 2.10218	Sterimol/B2: 2.51209	Sterimol/B3: 3.03068
Sterimol/B4: 5.11292	Sterimol/L: 14.8396

Surface and Volume Properties
Accessible surface: 432.876	Positive charged surface: 261.824	Negative charged surface: 166.29	Volume: 216.25
Hydrophobic surface: 394.305	Hydrophilic surface: 38.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.