MMsINC Database Search


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MMsINC code: MMs00044010

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(N)c1ccc(cc1N)C

InChI:

InChI=1/C8H10N2O/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6873 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.8318	SlogP: 0.67612	Reactive groups: 0

Topological Properties
Globularity: 0.014017	Sterimol/B1: 2.14594	Sterimol/B2: 2.51593	Sterimol/B3: 3.52128
Sterimol/B4: 4.76187	Sterimol/L: 10.7275

Surface and Volume Properties
Accessible surface: 332.061	Positive charged surface: 212.784	Negative charged surface: 119.276	Volume: 148
Hydrophobic surface: 186.665	Hydrophilic surface: 145.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.