MMsINC Database Search


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MMsINC code: MMs00329072

Type: Neutral
Formula: C₁₀H₁₄N₂O₂

SMILES:

OC(=O)CCN(Cc1cccnc1)C

InChI:

InChI=1/C10H14N2O2/c1-12(6-4-10(13)14)8-9-3-2-5-11-7-9/h2-3,5,7H,4,6,8H2,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2182 kcal/mol

Physical Properties
Molecular Weight: 194.234 g/mol	logS: 0.12405	SlogP: 1.2545	Reactive groups: 0

Topological Properties
Globularity: 0.0862576	Sterimol/B1: 2.2138	Sterimol/B2: 2.31982	Sterimol/B3: 3.84301
Sterimol/B4: 5.1552	Sterimol/L: 14.3015

Surface and Volume Properties
Accessible surface: 406.903	Positive charged surface: 298.01	Negative charged surface: 108.893	Volume: 194.5
Hydrophobic surface: 285.986	Hydrophilic surface: 120.917

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.