MMsINC Database Search


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MMsINC code: MMs00918242

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1)C(=O)Nc1nc2c(n1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4211 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.3207	SlogP: 3.1934	Reactive groups: 0

Topological Properties
Globularity: 0.00460057	Sterimol/B1: 1.969	Sterimol/B2: 2.38359	Sterimol/B3: 2.51271
Sterimol/B4: 7.10761	Sterimol/L: 17.5791

Surface and Volume Properties
Accessible surface: 522.041	Positive charged surface: 340.336	Negative charged surface: 181.704	Volume: 269.25
Hydrophobic surface: 447.911	Hydrophilic surface: 74.13

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.