MMsINC Database Search


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MMsINC code: MMs02656773

Type: Neutral
Formula: C₁₈H₁₂N₂

SMILES:

n1cc(c2c(cccc2)c1)-c1c2c(cccc2)cnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8586 kcal/mol

Physical Properties
Molecular Weight: 256.308 g/mol	logS: -5.05074	SlogP: 4.45	Reactive groups: 0

Topological Properties
Globularity: 0.157385	Sterimol/B1: 2.3544	Sterimol/B2: 2.55714	Sterimol/B3: 4.44857
Sterimol/B4: 6.26705	Sterimol/L: 12.6977

Surface and Volume Properties
Accessible surface: 469.038	Positive charged surface: 295.128	Negative charged surface: 156.902	Volume: 253.375
Hydrophobic surface: 437.644	Hydrophilic surface: 31.394

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.