MMsINC Database Search


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MMsINC code: MMs02658341

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(N)c1cnccc1CC

InChI:

InChI=1/C8H10N2O/c1-2-6-3-4-10-5-7(6)8(9)11/h3-5H,2H2,1H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3199 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.368	SlogP: 0.74287	Reactive groups: 0

Topological Properties
Globularity: 0.106938	Sterimol/B1: 2.108	Sterimol/B2: 2.34561	Sterimol/B3: 3.4094
Sterimol/B4: 6.69349	Sterimol/L: 8.67783

Surface and Volume Properties
Accessible surface: 328.236	Positive charged surface: 238.839	Negative charged surface: 89.3965	Volume: 148.125
Hydrophobic surface: 204.675	Hydrophilic surface: 123.561

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.