MMsINC Database Search


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MMsINC code: MMs01570308

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(N\N=C/1\CC(CCC\1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19N3O/c1-11-5-4-6-12(9-11)18-19-16(20)14-10-17-15-8-3-2-7-13(14)15/h2-3,7-8,10-11,17H,4-6,9H2,1H3,(H,19,20)/b18-12-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4523 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.70561	SlogP: 3.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0267132	Sterimol/B1: 2.11897	Sterimol/B2: 2.54314	Sterimol/B3: 3.60704
Sterimol/B4: 6.68796	Sterimol/L: 16.2621

Surface and Volume Properties
Accessible surface: 528.491	Positive charged surface: 324.336	Negative charged surface: 197.885	Volume: 271.25
Hydrophobic surface: 400.617	Hydrophilic surface: 127.874

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.