MMsINC Database Search


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MMsINC code: MMs02675733

Type: Neutral
Formula: C₁₂H₁₂N₂

SMILES:

n1(c2c(c3c(n(cc3)C)cc2)cc1)C

InChI:

InChI=1/C12H12N2/c1-13-7-5-9-10-6-8-14(2)12(10)4-3-11(9)13/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4038 kcal/mol

Physical Properties
Molecular Weight: 184.242 g/mol	logS: -1.7527	SlogP: 3.3884	Reactive groups: 0

Topological Properties
Globularity: 0.0149	Sterimol/B1: 2.10518	Sterimol/B2: 2.51342	Sterimol/B3: 2.92827
Sterimol/B4: 5.51289	Sterimol/L: 12.3501

Surface and Volume Properties
Accessible surface: 395.268	Positive charged surface: 256.969	Negative charged surface: 126.295	Volume: 191.875
Hydrophobic surface: 354.872	Hydrophilic surface: 40.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.