MMsINC Database Search


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MMsINC code: MMs02851578

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(CCCCC)c1ccncc1

InChI:

InChI=1/C11H15NO/c1-2-3-4-5-11(13)10-6-8-12-9-7-10/h6-9H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8597 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.18644	SlogP: 2.8446	Reactive groups: 0

Topological Properties
Globularity: 0.0232299	Sterimol/B1: 2.37588	Sterimol/B2: 2.37691	Sterimol/B3: 3.66171
Sterimol/B4: 4.19401	Sterimol/L: 14.6698

Surface and Volume Properties
Accessible surface: 411.016	Positive charged surface: 305.669	Negative charged surface: 105.347	Volume: 195.875
Hydrophobic surface: 341.406	Hydrophilic surface: 69.61

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.