MMsINC Database Search


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MMsINC code: MMs00057217

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O\N=C(\N)/c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8153 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.92614	SlogP: 1.08952	Reactive groups: 0

Topological Properties
Globularity: 0.0122895	Sterimol/B1: 2.10392	Sterimol/B2: 2.51218	Sterimol/B3: 2.55853
Sterimol/B4: 5.91265	Sterimol/L: 10.6752

Surface and Volume Properties
Accessible surface: 348.204	Positive charged surface: 210.051	Negative charged surface: 138.153	Volume: 150.75
Hydrophobic surface: 215.961	Hydrophilic surface: 132.243

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: no related molecules available.