MMsINC Database Search


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MMsINC code: MMs02901008

Type: Neutral
Formula: C₁₁H₁₀N₂

SMILES:

n1c(ccnc1C)-c1ccccc1

InChI:

InChI=1/C11H10N2/c1-9-12-8-7-11(13-9)10-5-3-2-4-6-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4102 kcal/mol

Physical Properties
Molecular Weight: 170.215 g/mol	logS: -2.67521	SlogP: 2.45202	Reactive groups: 0

Topological Properties
Globularity: 0.00875087	Sterimol/B1: 2.09989	Sterimol/B2: 2.51215	Sterimol/B3: 2.75213
Sterimol/B4: 5.87628	Sterimol/L: 12.2793

Surface and Volume Properties
Accessible surface: 377.396	Positive charged surface: 227.665	Negative charged surface: 144.42	Volume: 177.5
Hydrophobic surface: 343.309	Hydrophilic surface: 34.087

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.