MMsINC Database Search


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MMsINC code: MMs02791867

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

Nc1cc(ccc1)-c1ccccc1C#N

InChI:

InChI=1/C13H10N2/c14-9-11-4-1-2-7-13(11)10-5-3-6-12(15)8-10/h1-8H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3662 kcal/mol

Physical Properties
Molecular Weight: 194.237 g/mol	logS: -3.88307	SlogP: 2.80748	Reactive groups: 0

Topological Properties
Globularity: 0.0695384	Sterimol/B1: 2.87688	Sterimol/B2: 3.28157	Sterimol/B3: 3.36618
Sterimol/B4: 5.55862	Sterimol/L: 12.1574

Surface and Volume Properties
Accessible surface: 408.655	Positive charged surface: 222.749	Negative charged surface: 181.471	Volume: 200
Hydrophobic surface: 284.686	Hydrophilic surface: 123.969

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.