MMsINC Database Search


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MMsINC code: MMs02792514

Type: Neutral
Formula: C₁₃H₁₀N₂

SMILES:

Nc1ccccc1-c1ccccc1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9569 kcal/mol

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

Topological Properties
Globularity: 0.142849	Sterimol/B1: 3.06806	Sterimol/B2: 3.48675	Sterimol/B3: 3.99185
Sterimol/B4: 4.68825	Sterimol/L: 12.1606

Surface and Volume Properties
Accessible surface: 403.074	Positive charged surface: 217.128	Negative charged surface: 184.561	Volume: 200.375
Hydrophobic surface: 300.652	Hydrophilic surface: 102.422

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.