MMsINC Database Search


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MMsINC code: MMs00116827

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(NC1CCCCC1)Nc1c2ncccc2ccc1

InChI:

InChI=1/C16H19N3O/c20-16(18-13-8-2-1-3-9-13)19-14-10-4-6-12-7-5-11-17-15(12)14/h4-7,10-11,13H,1-3,8-9H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6278 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.48787	SlogP: 3.689	Reactive groups: 0

Topological Properties
Globularity: 0.0529878	Sterimol/B1: 2.56226	Sterimol/B2: 3.50942	Sterimol/B3: 4.21537
Sterimol/B4: 7.28778	Sterimol/L: 16.0912

Surface and Volume Properties
Accessible surface: 516.009	Positive charged surface: 368.383	Negative charged surface: 142.129	Volume: 269.25
Hydrophobic surface: 447.241	Hydrophilic surface: 68.768

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.