MMsINC Database Search


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MMsINC code: MMs00005187

Type: Neutral
Formula: C₁₈H₁₂N₂

SMILES:

n1c2c(ccc1-c1nc3c(cc1)cccc3)cccc2

InChI:

InChI=1/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.756 kcal/mol

Physical Properties
Molecular Weight: 256.308 g/mol	logS: -4.92594	SlogP: 4.45	Reactive groups: 0

Topological Properties
Globularity: 1.14146e-07	Sterimol/B1: 2.09773	Sterimol/B2: 2.09812	Sterimol/B3: 4.30303
Sterimol/B4: 4.47875	Sterimol/L: 16.3659

Surface and Volume Properties
Accessible surface: 491.074	Positive charged surface: 251.556	Negative charged surface: 228.447	Volume: 258
Hydrophobic surface: 454.092	Hydrophilic surface: 36.982

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.