MMsINC Database Search


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MMsINC code: MMs03468388

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

O=C(CCC)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3574 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.156	SlogP: 2.0644	Reactive groups: 0

Topological Properties
Globularity: 0.0260822	Sterimol/B1: 2.37569	Sterimol/B2: 2.3772	Sterimol/B3: 3.1281
Sterimol/B4: 4.0572	Sterimol/L: 12.4439

Surface and Volume Properties
Accessible surface: 350.712	Positive charged surface: 246.953	Negative charged surface: 103.759	Volume: 160.25
Hydrophobic surface: 281.709	Hydrophilic surface: 69.003

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.