MMsINC Database Search


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MMsINC code: MMs00049997

Type: Neutral
Formula: C₁₂H₁₁N

SMILES:

Nc1cc(ccc1)-c1ccccc1

InChI:

InChI=1/C12H11N/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1446 kcal/mol

Physical Properties
Molecular Weight: 169.227 g/mol	logS: -3.53214	SlogP: 2.9358	Reactive groups: 0

Topological Properties
Globularity: 7.16162e-07	Sterimol/B1: 2.09708	Sterimol/B2: 2.10347	Sterimol/B3: 3.56776
Sterimol/B4: 4.69279	Sterimol/L: 12.1493

Surface and Volume Properties
Accessible surface: 379.68	Positive charged surface: 197.425	Negative charged surface: 171.184	Volume: 182.25
Hydrophobic surface: 319.423	Hydrophilic surface: 60.257

Pharmacophoric Properties
Hydrogen bond donors: 1	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.