MMsINC Database Search


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MMsINC code: MMs03347168

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(N\N=C\C1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19N3O/c20-16(19-18-10-12-6-2-1-3-7-12)14-11-17-15-9-5-4-8-13(14)15/h4-5,8-12,17H,1-3,6-7H2,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2524 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.91467	SlogP: 3.4638	Reactive groups: 0

Topological Properties
Globularity: 0.0357372	Sterimol/B1: 2.51098	Sterimol/B2: 3.62321	Sterimol/B3: 3.62535
Sterimol/B4: 6.02301	Sterimol/L: 18.057

Surface and Volume Properties
Accessible surface: 537.24	Positive charged surface: 347.216	Negative charged surface: 184.18	Volume: 274.125
Hydrophobic surface: 421.779	Hydrophilic surface: 115.461

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.