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NCID-ZINC01596847

MMsINC code: MMs02250800

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(Nc1ccccc1)CN

InChI:

InChI=1/C8H10N2O/c9-6-8(11)10-7-4-2-1-3-5-7/h1-5H,6,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8842 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.27833	SlogP: 0.5838	Reactive groups: 0

Topological Properties
Globularity: 0.0335487	Sterimol/B1: 2.45313	Sterimol/B2: 2.88615	Sterimol/B3: 3.45444
Sterimol/B4: 4.27058	Sterimol/L: 12.0716

Surface and Volume Properties
Accessible surface: 348.547	Positive charged surface: 229.828	Negative charged surface: 118.719	Volume: 150.5
Hydrophobic surface: 236.486	Hydrophilic surface: 112.061

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02250801
NCID-ZINC01596847