MMsINC Database Search


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MMsINC code: MMs00005707

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=C(C)c1cc(N)ccc1

InChI:

InChI=1/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.215 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -1.41803	SlogP: 1.4714	Reactive groups: 0

Topological Properties
Globularity: 0.0149772	Sterimol/B1: 2.37479	Sterimol/B2: 2.37532	Sterimol/B3: 3.74427
Sterimol/B4: 4.53475	Sterimol/L: 10.6696

Surface and Volume Properties
Accessible surface: 320.657	Positive charged surface: 190.426	Negative charged surface: 130.231	Volume: 139.75
Hydrophobic surface: 218.177	Hydrophilic surface: 102.48

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.