MMsINC Database Search


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MMsINC code: MMs00407705

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(NCCc1nc2c(n1CC(C)=C)cccc2)C

InChI:

InChI=1/C15H19N3O/c1-11(2)10-18-14-7-5-4-6-13(14)17-15(18)8-9-16-12(3)19/h4-7H,1,8-10H2,2-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.502 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -2.25855	SlogP: 2.55737	Reactive groups: 0

Topological Properties
Globularity: 0.0799935	Sterimol/B1: 2.46689	Sterimol/B2: 2.9565	Sterimol/B3: 4.16291
Sterimol/B4: 7.8456	Sterimol/L: 14.9368

Surface and Volume Properties
Accessible surface: 498.37	Positive charged surface: 315.847	Negative charged surface: 182.523	Volume: 266.875
Hydrophobic surface: 391.44	Hydrophilic surface: 106.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.