MMsINC Database Search


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MMsINC code: MMs02201353

Type: Neutral
Formula: C₁₁H₁₄N₂O₃

SMILES:

O(C(=O)CCCNC(=O)c1cccnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0303 kcal/mol

Physical Properties
Molecular Weight: 222.244 g/mol	logS: -0.76473	SlogP: 0.7646	Reactive groups: 1

Topological Properties
Globularity: 0.0122976	Sterimol/B1: 2.37565	Sterimol/B2: 2.37614	Sterimol/B3: 3.14497
Sterimol/B4: 4.51897	Sterimol/L: 16.9713

Surface and Volume Properties
Accessible surface: 466.755	Positive charged surface: 348.236	Negative charged surface: 118.519	Volume: 214.5
Hydrophobic surface: 362.13	Hydrophilic surface: 104.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.