MMsINC Database Search


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MMsINC code: MMs00402324

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

Oc1c2cc(ccc2ncc1NC(=O)NCCO)C

InChI:

InChI=1/C13H15N3O3/c1-8-2-3-10-9(6-8)12(18)11(7-15-10)16-13(19)14-4-5-17/h2-3,6-7,17H,4-5H2,1H3,(H,15,18)(H2,14,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1696 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -1.92616	SlogP: 1.36262	Reactive groups: 0

Topological Properties
Globularity: 0.0171493	Sterimol/B1: 2.51097	Sterimol/B2: 2.68309	Sterimol/B3: 2.87207
Sterimol/B4: 5.65372	Sterimol/L: 16.6392

Surface and Volume Properties
Accessible surface: 493.947	Positive charged surface: 351.607	Negative charged surface: 137.306	Volume: 242.625
Hydrophobic surface: 321.893	Hydrophilic surface: 172.054

Pharmacophoric Properties
Hydrogen bond donors: 4	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.