MMsINC Database Search


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MMsINC code: MMs01655363

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC(CC)CC

InChI:

InChI=1/C15H19N3O2/c1-3-11(4-2)17-14(19)9-18-10-16-13-8-6-5-7-12(13)15(18)20/h5-8,10-11H,3-4,9H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.885 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.21227	SlogP: 2.107	Reactive groups: 0

Topological Properties
Globularity: 0.0623256	Sterimol/B1: 2.51954	Sterimol/B2: 2.56868	Sterimol/B3: 4.2818
Sterimol/B4: 6.70755	Sterimol/L: 15.6048

Surface and Volume Properties
Accessible surface: 512.021	Positive charged surface: 349.349	Negative charged surface: 162.671	Volume: 272.125
Hydrophobic surface: 381.256	Hydrophilic surface: 130.765

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.