MMsINC Database Search


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MMsINC code: MMs02793070

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C1NC(=NC(=C1)CCC)N1CCc2c(C1)cccc2

InChI:

InChI=1/C16H19N3O/c1-2-5-14-10-15(20)18-16(17-14)19-9-8-12-6-3-4-7-13(12)11-19/h3-4,6-7,10H,2,5,8-9,11H2,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.9679 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.37675	SlogP: 2.48087	Reactive groups: 0

Topological Properties
Globularity: 0.068207	Sterimol/B1: 2.55734	Sterimol/B2: 2.58798	Sterimol/B3: 4.55104
Sterimol/B4: 7.5639	Sterimol/L: 15.3377

Surface and Volume Properties
Accessible surface: 514.982	Positive charged surface: 345.27	Negative charged surface: 169.711	Volume: 271.75
Hydrophobic surface: 400.947	Hydrophilic surface: 114.035

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.