MMsINC Database Search


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MMsINC code: MMs02181496

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=CNN(C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1426 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.25612	SlogP: 0.7838	Reactive groups: 0

Topological Properties
Globularity: 0.0662953	Sterimol/B1: 2.17243	Sterimol/B2: 2.42712	Sterimol/B3: 3.20848
Sterimol/B4: 5.64788	Sterimol/L: 10.8036

Surface and Volume Properties
Accessible surface: 345.154	Positive charged surface: 220.239	Negative charged surface: 124.915	Volume: 154.875
Hydrophobic surface: 260.69	Hydrophilic surface: 84.464

Pharmacophoric Properties
Hydrogen bond donors: 1	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.