MMsINC Database Search


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MMsINC code: MMs00050957

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1(cc(c2c1cccc2)C)CCC#N

InChI:

InChI=1/C12H12N2/c1-10-9-14(8-4-7-13)12-6-3-2-5-11(10)12/h2-3,5-6,9H,4,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8834 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.98855	SlogP: 3.1298	Reactive groups: 0

Topological Properties
Globularity: 0.0631051	Sterimol/B1: 2.3719	Sterimol/B2: 2.68961	Sterimol/B3: 2.85714
Sterimol/B4: 7.81169	Sterimol/L: 12.3979

Surface and Volume Properties
Accessible surface: 411.182	Positive charged surface: 240.566	Negative charged surface: 164.81	Volume: 197.875
Hydrophobic surface: 316.402	Hydrophilic surface: 94.78

Pharmacophoric Properties
Hydrogen bond donors: 0	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.