MMsINC Database Search


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MMsINC code: MMs00504971

Type: Neutral
Formula: C₁₄H₁₂N₂

SMILES:

[nH]1c2c(cc1-c1ccncc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5932 kcal/mol

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

Topological Properties
Globularity: 0.00464235	Sterimol/B1: 2.10282	Sterimol/B2: 2.51222	Sterimol/B3: 3.01604
Sterimol/B4: 5.12256	Sterimol/L: 14.2163

Surface and Volume Properties
Accessible surface: 431.999	Positive charged surface: 264.314	Negative charged surface: 162.057	Volume: 215.125
Hydrophobic surface: 394.631	Hydrophilic surface: 37.368

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.