MMsINC Database Search


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MMsINC code: MMs02311056

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=CNNc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7932 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.34101	SlogP: 1.06792	Reactive groups: 0

Topological Properties
Globularity: 0.0144184	Sterimol/B1: 1.99516	Sterimol/B2: 2.10279	Sterimol/B3: 2.51208
Sterimol/B4: 6.76084	Sterimol/L: 11.4272

Surface and Volume Properties
Accessible surface: 346.636	Positive charged surface: 201.111	Negative charged surface: 145.525	Volume: 153.375
Hydrophobic surface: 246.366	Hydrophilic surface: 100.27

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.