MMsINC Database Search


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MMsINC code: MMs01021991

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1nc(c2cc(ccc12)C)CC(=O)Nc1ncccc1C

InChI:

InChI=1/C16H15N3O2/c1-10-5-6-14-12(8-10)13(19-21-14)9-15(20)18-16-11(2)4-3-7-17-16/h3-8H,9H2,1-2H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0182 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.7498	SlogP: 3.02081	Reactive groups: 0

Topological Properties
Globularity: 0.127892	Sterimol/B1: 2.37673	Sterimol/B2: 2.63167	Sterimol/B3: 5.79322
Sterimol/B4: 6.76941	Sterimol/L: 15.024

Surface and Volume Properties
Accessible surface: 528.657	Positive charged surface: 322.868	Negative charged surface: 201.85	Volume: 269.5
Hydrophobic surface: 457.674	Hydrophilic surface: 70.983

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.