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NCID-ZINC01667852

MMsINC code: MMs02303975

Type: Tautomer
Formula: C₉H₁₁N

SMILES:

N1C(C1C)c1ccccc1

InChI:

InChI=1/C9H11N/c1-7-9(10-7)8-5-3-2-4-6-8/h2-7,9-10H,1H3/t7-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.619 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.194 g/mol	logS: -1.60143	SlogP: 1.8149	Reactive groups: 1

Topological Properties
Globularity: 0.0656672	Sterimol/B1: 2.56898	Sterimol/B2: 3.35208	Sterimol/B3: 3.36589
Sterimol/B4: 3.96841	Sterimol/L: 11.1287

Surface and Volume Properties
Accessible surface: 340.158	Positive charged surface: 201.898	Negative charged surface: 138.259	Volume: 150.75
Hydrophobic surface: 310.64	Hydrophilic surface: 29.518

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs02303974
NCID-ZINC01667852