MMsINC Database Search


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MMsINC code: MMs00138452

Type: Neutral
Formula: C₁₅H₁₇N₃O

SMILES:

O=C1NC(=NC2=C1CCCC2)Nc1ccc(cc1)C

InChI:

InChI=1/C15H17N3O/c1-10-6-8-11(9-7-10)16-15-17-13-5-3-2-4-12(13)14(19)18-15/h6-9H,2-5H2,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3647 kcal/mol

Physical Properties
Molecular Weight: 255.321 g/mol	logS: -3.74366	SlogP: 2.72082	Reactive groups: 0

Topological Properties
Globularity: 0.0399991	Sterimol/B1: 2.77136	Sterimol/B2: 2.96387	Sterimol/B3: 3.25428
Sterimol/B4: 6.36367	Sterimol/L: 14.2612

Surface and Volume Properties
Accessible surface: 484.538	Positive charged surface: 331.997	Negative charged surface: 152.54	Volume: 252.375
Hydrophobic surface: 385.11	Hydrophilic surface: 99.428

Pharmacophoric Properties
Hydrogen bond donors: 2	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.