MMsINC Database Search


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MMsINC code: MMs00005516

Type: Neutral
Formula: C₉H₁₁NO₂

SMILES:

O(C(=O)Cc1cccnc1)CC

InChI:

InChI=1/C9H11NO2/c1-2-12-9(11)6-8-4-3-5-10-7-8/h3-5,7H,2,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8528 kcal/mol

Physical Properties
Molecular Weight: 165.192 g/mol	logS: -0.89715	SlogP: 1.18717	Reactive groups: 1

Topological Properties
Globularity: 0.0753975	Sterimol/B1: 2.82287	Sterimol/B2: 3.29816	Sterimol/B3: 3.43633
Sterimol/B4: 3.89735	Sterimol/L: 13.2223

Surface and Volume Properties
Accessible surface: 381.333	Positive charged surface: 279.949	Negative charged surface: 101.383	Volume: 167.375
Hydrophobic surface: 306.1	Hydrophilic surface: 75.233

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.