MMsINC Database Search


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MMsINC code: MMs00482073

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(N)C(N)c1ccccc1

InChI:

InChI=1/C8H10N2O/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H2,10,11)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7617 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.32836	SlogP: 0.2672	Reactive groups: 0

Topological Properties
Globularity: 0.179236	Sterimol/B1: 2.83084	Sterimol/B2: 3.39401	Sterimol/B3: 3.43501
Sterimol/B4: 3.55012	Sterimol/L: 9.73797

Surface and Volume Properties
Accessible surface: 338.39	Positive charged surface: 198.543	Negative charged surface: 139.847	Volume: 149
Hydrophobic surface: 188.391	Hydrophilic surface: 149.999

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

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.