MMsINC Database Search


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MMsINC code: MMs03242177

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

n1c2c(c3Nc4c(Cc3c1)cccc4)cccc2

InChI:

InChI=1/C16H12N2/c1-3-7-14-11(5-1)9-12-10-17-15-8-4-2-6-13(15)16(12)18-14/h1-8,10,18H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1495 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -3.75117	SlogP: 3.88257	Reactive groups: 0

Topological Properties
Globularity: 0.013685	Sterimol/B1: 2.097	Sterimol/B2: 3.13686	Sterimol/B3: 3.99352
Sterimol/B4: 5.21818	Sterimol/L: 14.1223

Surface and Volume Properties
Accessible surface: 440.806	Positive charged surface: 263.868	Negative charged surface: 171.809	Volume: 231.5
Hydrophobic surface: 411.602	Hydrophilic surface: 29.204

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.