MMsINC Database Search


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MMsINC code: MMs02630724

Type: Neutral
Formula: C₁₀H₁₄N₂O₃

SMILES:

OCCN(C(=O)c1ccncc1)CCO

InChI:

InChI=1/C10H14N2O3/c13-7-5-12(6-8-14)10(15)9-1-3-11-4-2-9/h1-4,13-14H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.333 kcal/mol

Physical Properties
Molecular Weight: 210.233 g/mol	logS: 0.2382	SlogP: -0.4916	Reactive groups: 0

Topological Properties
Globularity: 0.128539	Sterimol/B1: 3.32254	Sterimol/B2: 3.58752	Sterimol/B3: 4.00109
Sterimol/B4: 4.8667	Sterimol/L: 11.2184

Surface and Volume Properties
Accessible surface: 406.162	Positive charged surface: 322.761	Negative charged surface: 83.4009	Volume: 201
Hydrophobic surface: 276.111	Hydrophilic surface: 130.051

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.