MMsINC Database Search


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MMsINC code: MMs00402158

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

Oc1c2c(ncc1NC(=O)NCCCO)cccc2

InChI:

InChI=1/C13H15N3O3/c17-7-3-6-14-13(19)16-11-8-15-10-5-2-1-4-9(10)12(11)18/h1-2,4-5,8,17H,3,6-7H2,(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)=44.568 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -1.65401	SlogP: 1.4443	Reactive groups: 0

Topological Properties
Globularity: 0.0166359	Sterimol/B1: 2.57264	Sterimol/B2: 3.03918	Sterimol/B3: 3.42148
Sterimol/B4: 4.75919	Sterimol/L: 17.8512

Surface and Volume Properties
Accessible surface: 502.85	Positive charged surface: 354.318	Negative charged surface: 142.791	Volume: 242.125
Hydrophobic surface: 324.012	Hydrophilic surface: 178.838

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.