MMsINC Database Search


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MMsINC code: MMs00467319

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CNC1=O)C

InChI:

InChI=1/C16H17N3O3/c1-16-14-10(5-6-19(16)13(20)8-17-15(16)21)11-7-9(22-2)3-4-12(11)18-14/h3-4,7,18H,5-6,8H2,1-2H3,(H,17,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.765 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.75071	SlogP: 1.21767	Reactive groups: 0

Topological Properties
Globularity: 0.0906946	Sterimol/B1: 2.13296	Sterimol/B2: 3.59508	Sterimol/B3: 5.21156
Sterimol/B4: 5.88523	Sterimol/L: 15.4294

Surface and Volume Properties
Accessible surface: 497.546	Positive charged surface: 349.709	Negative charged surface: 142.965	Volume: 273.75
Hydrophobic surface: 353.939	Hydrophilic surface: 143.607

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.