MMsINC Database Search


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MMsINC code: MMs00005430

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(Nc1ccccc1C)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.245 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.69465	SlogP: 1.48562	Reactive groups: 0

Topological Properties
Globularity: 0.0263417	Sterimol/B1: 1.99177	Sterimol/B2: 2.36662	Sterimol/B3: 2.49381
Sterimol/B4: 6.72101	Sterimol/L: 10.771

Surface and Volume Properties
Accessible surface: 338.345	Positive charged surface: 210.517	Negative charged surface: 127.827	Volume: 148
Hydrophobic surface: 221.722	Hydrophilic surface: 116.623

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.