MMsINC Database Search


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MMsINC code: MMs00372056

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1c2c(ccc1\C=C\c1cccnc1)cccc2

InChI:

InChI=1/C16H12N2/c1-2-6-16-14(5-1)8-10-15(18-16)9-7-13-4-3-11-17-12-13/h1-12H/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5259 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -3.11548	SlogP: 3.8002	Reactive groups: 0

Topological Properties
Globularity: 3.65578e-07	Sterimol/B1: 2.09842	Sterimol/B2: 2.10229	Sterimol/B3: 3.60128
Sterimol/B4: 5.14911	Sterimol/L: 16.194

Surface and Volume Properties
Accessible surface: 471.691	Positive charged surface: 271.147	Negative charged surface: 195.007	Volume: 238.625
Hydrophobic surface: 438.107	Hydrophilic surface: 33.584

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