MMsINC Database Search


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MMsINC code: MMs00054602

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(CC)c1cc(N)ccc1

InChI:

InChI=1/C9H11NO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9258 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.6198	SlogP: 1.8615	Reactive groups: 0

Topological Properties
Globularity: 0.019158	Sterimol/B1: 2.37537	Sterimol/B2: 2.37564	Sterimol/B3: 3.14952
Sterimol/B4: 4.78764	Sterimol/L: 11.8588

Surface and Volume Properties
Accessible surface: 349.544	Positive charged surface: 226.066	Negative charged surface: 123.478	Volume: 158.375
Hydrophobic surface: 235.281	Hydrophilic surface: 114.263

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.