MMsINC Database Search


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MMsINC code: MMs02269444

Type: Neutral
Formula: C₁₆H₁₀N₂

SMILES:

N#CC(C#N)C1c2c(-c3c1cccc3)cccc2

InChI:

InChI=1/C16H10N2/c17-9-11(10-18)16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,11,16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1551 kcal/mol

Physical Properties
Molecular Weight: 230.27 g/mol	logS: -4.35447	SlogP: 3.46227	Reactive groups: 0

Topological Properties
Globularity: 0.0444901	Sterimol/B1: 2.74934	Sterimol/B2: 2.97098	Sterimol/B3: 3.05014
Sterimol/B4: 7.52291	Sterimol/L: 12.0216

Surface and Volume Properties
Accessible surface: 431.591	Positive charged surface: 199.001	Negative charged surface: 222.576	Volume: 231.375
Hydrophobic surface: 312.251	Hydrophilic surface: 119.34

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.