MMsINC Database Search


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MMsINC code: MMs00600182

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1CC(CC(NNC(=O)c2ccc(N)cc2)=C1)(C)C

InChI:

InChI=1/C15H19N3O2/c1-15(2)8-12(7-13(19)9-15)17-18-14(20)10-3-5-11(16)6-4-10/h3-7,17H,8-9,16H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2533 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.99679	SlogP: 1.7762	Reactive groups: 1

Topological Properties
Globularity: 0.0324667	Sterimol/B1: 1.969	Sterimol/B2: 4.39997	Sterimol/B3: 4.71725
Sterimol/B4: 4.72903	Sterimol/L: 16.7588

Surface and Volume Properties
Accessible surface: 516.385	Positive charged surface: 305.572	Negative charged surface: 210.812	Volume: 268.25
Hydrophobic surface: 315.516	Hydrophilic surface: 200.869

Pharmacophoric Properties
Hydrogen bond donors: 3	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.