MMsINC Database Search


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MMsINC code: MMs00045156

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O1CCN(CC1)c1ncc(cc1)C(OC)=O

InChI:

InChI=1/C11H14N2O3/c1-15-11(14)9-2-3-10(12-8-9)13-4-6-16-7-5-13/h2-3,8H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2456 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -1.03862	SlogP: 0.7048	Reactive groups: 0

Topological Properties
Globularity: 0.032272	Sterimol/B1: 2.80682	Sterimol/B2: 3.06276	Sterimol/B3: 3.30222
Sterimol/B4: 4.53006	Sterimol/L: 14.027

Surface and Volume Properties
Accessible surface: 440.509	Positive charged surface: 362.951	Negative charged surface: 77.5586	Volume: 211.875
Hydrophobic surface: 364.854	Hydrophilic surface: 75.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.