MMsINC Database Search


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MMsINC code: MMs01604413

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

o1c(C)c(cc1C)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C

InChI:

InChI=1/C17H17N3O3/c1-10-8-13(11(2)23-10)17(22)20(3)9-15-18-14-7-5-4-6-12(14)16(21)19-15/h4-8H,9H2,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1789 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.25136	SlogP: 2.44204	Reactive groups: 0

Topological Properties
Globularity: 0.128859	Sterimol/B1: 2.42359	Sterimol/B2: 4.35977	Sterimol/B3: 5.58659
Sterimol/B4: 5.8582	Sterimol/L: 15.2842

Surface and Volume Properties
Accessible surface: 540.99	Positive charged surface: 338.003	Negative charged surface: 202.987	Volume: 293
Hydrophobic surface: 423.584	Hydrophilic surface: 117.406

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.