MMsINC Database Search


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MMsINC code: MMs00022308

Type: Neutral
Formula: C₈H₉NO

SMILES:

O=C(CC)c1cccnc1

InChI:

InChI=1/C8H9NO/c1-2-8(10)7-4-3-5-9-6-7/h3-6H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4255 kcal/mol

Physical Properties
Molecular Weight: 135.166 g/mol	logS: -0.64078	SlogP: 1.6743	Reactive groups: 0

Topological Properties
Globularity: 0.0257347	Sterimol/B1: 2.37571	Sterimol/B2: 2.37655	Sterimol/B3: 3.48837
Sterimol/B4: 3.61439	Sterimol/L: 11.2445

Surface and Volume Properties
Accessible surface: 325.091	Positive charged surface: 224.374	Negative charged surface: 100.717	Volume: 139.875
Hydrophobic surface: 254.795	Hydrophilic surface: 70.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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.