MMsINC Database Search


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MMsINC code: MMs02891080

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

Nc1c2c3c4c(cc2)c(N)ccc4ccc3cc1

InChI:

InChI=1/C16H12N2/c17-13-7-3-9-1-2-10-4-8-14(18)12-6-5-11(13)15(9)16(10)12/h1-8H,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.8 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -5.91178	SlogP: 3.7484	Reactive groups: 0

Topological Properties
Globularity: 9.43065e-08	Sterimol/B1: 2.09738	Sterimol/B2: 2.09836	Sterimol/B3: 2.42182
Sterimol/B4: 7.37158	Sterimol/L: 12.047

Surface and Volume Properties
Accessible surface: 416.088	Positive charged surface: 226.079	Negative charged surface: 156.795	Volume: 229.125
Hydrophobic surface: 312.872	Hydrophilic surface: 103.216

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