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NCID-ZINC01667854

MMsINC code: MMs02303978

Type: Neutral
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)=34.3804 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: 0.23173	Sterimol/B1: 2.11493	Sterimol/B2: 3.45645	Sterimol/B3: 4.09015
Sterimol/B4: 4.58873	Sterimol/L: 10.0178

Surface and Volume Properties
Accessible surface: 334.386	Positive charged surface: 212.767	Negative charged surface: 121.618	Volume: 150.875
Hydrophobic surface: 296.707	Hydrophilic surface: 37.679

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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Ions/Tautomers related molecules

MMs02303979
NCID-ZINC01667854