MMsINC Database Search


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MMsINC code: MMs00259925

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O(C(C)C)CCCNc1ncnc2c1cccc2

InChI:

InChI=1/C14H19N3O/c1-11(2)18-9-5-8-15-14-12-6-3-4-7-13(12)16-10-17-14/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5942 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -3.24097	SlogP: 2.8568	Reactive groups: 0

Topological Properties
Globularity: 0.0287618	Sterimol/B1: 2.48953	Sterimol/B2: 3.62769	Sterimol/B3: 4.14848
Sterimol/B4: 6.14915	Sterimol/L: 16.9379

Surface and Volume Properties
Accessible surface: 524.589	Positive charged surface: 370.607	Negative charged surface: 148.032	Volume: 255.25
Hydrophobic surface: 392.048	Hydrophilic surface: 132.541

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.