MMsINC Database Search


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MMsINC code: MMs01741437

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1c(ccnc1Cc1ccccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6238 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -2.23588	SlogP: 2.37579	Reactive groups: 0

Topological Properties
Globularity: 0.128237	Sterimol/B1: 2.55769	Sterimol/B2: 2.78682	Sterimol/B3: 4.1146
Sterimol/B4: 5.94645	Sterimol/L: 11.7966

Surface and Volume Properties
Accessible surface: 411.078	Positive charged surface: 274.79	Negative charged surface: 136.289	Volume: 195
Hydrophobic surface: 394.028	Hydrophilic surface: 17.05

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.