MMsINC Database Search


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MMsINC code: MMs02300712

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

[nH]1c2c(cc(cc2)C)c2c1cc1c(c2)cncc1

InChI:

InChI=1/C16H12N2/c1-10-2-3-15-13(6-10)14-7-12-9-17-5-4-11(12)8-16(14)18-15/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8407 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.61512	SlogP: 4.17772	Reactive groups: 0

Topological Properties
Globularity: 0.00442127	Sterimol/B1: 2.10459	Sterimol/B2: 2.51232	Sterimol/B3: 3.00011
Sterimol/B4: 5.893	Sterimol/L: 14.7812

Surface and Volume Properties
Accessible surface: 449.264	Positive charged surface: 265.405	Negative charged surface: 161.072	Volume: 232.375
Hydrophobic surface: 410.309	Hydrophilic surface: 38.955

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.