MMsINC Database Search


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MMsINC code: MMs00537006

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O(Cc1cc(nc(NCCCC)c1C#N)C)C

InChI:

InChI=1/C13H19N3O/c1-4-5-6-15-13-12(8-14)11(9-17-3)7-10(2)16-13/h7H,4-6,9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.626 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -2.05918	SlogP: 2.8865	Reactive groups: 0

Topological Properties
Globularity: 0.0197435	Sterimol/B1: 2.37674	Sterimol/B2: 2.5122	Sterimol/B3: 4.7289
Sterimol/B4: 5.97344	Sterimol/L: 16.9285

Surface and Volume Properties
Accessible surface: 514.601	Positive charged surface: 386.678	Negative charged surface: 127.923	Volume: 247.375
Hydrophobic surface: 397.781	Hydrophilic surface: 116.82

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.