MMsINC Database Search


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MMsINC code: MMs00006761

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(NC)c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2317 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -2.00493	SlogP: 1.35462	Reactive groups: 0

Topological Properties
Globularity: 0.0254293	Sterimol/B1: 2.02931	Sterimol/B2: 2.33331	Sterimol/B3: 2.50562
Sterimol/B4: 6.73054	Sterimol/L: 11.0947

Surface and Volume Properties
Accessible surface: 345.576	Positive charged surface: 235.644	Negative charged surface: 109.932	Volume: 156
Hydrophobic surface: 307.71	Hydrophilic surface: 37.866

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.