MMsINC Database Search


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MMsINC code: MMs03523095

Type: Neutral
Formula: C₁₁H₁₂N₂

SMILES:

n1n(C)c(cc1-c1ccccc1)C

InChI:

InChI=1/C11H12N2/c1-9-8-11(12-13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7146 kcal/mol

Physical Properties
Molecular Weight: 172.231 g/mol	logS: -2.4235	SlogP: 2.75472	Reactive groups: 0

Topological Properties
Globularity: 0.0135257	Sterimol/B1: 2.10352	Sterimol/B2: 2.42184	Sterimol/B3: 2.51188
Sterimol/B4: 5.50797	Sterimol/L: 12.4699

Surface and Volume Properties
Accessible surface: 397.103	Positive charged surface: 251.12	Negative charged surface: 145.983	Volume: 184.125
Hydrophobic surface: 369.511	Hydrophilic surface: 27.592

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.