MMsINC Database Search


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MMsINC code: MMs00126580

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O(C)c1ccc(cc1)C1CC(=O)c2c(nc(nc2)NC(=O)C)C1

InChI:

InChI=1/C17H17N3O3/c1-10(21)19-17-18-9-14-15(20-17)7-12(8-16(14)22)11-3-5-13(23-2)6-4-11/h3-6,9,12H,7-8H2,1-2H3,(H,18,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3583 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -3.37686	SlogP: 2.35627	Reactive groups: 0

Topological Properties
Globularity: 0.0505573	Sterimol/B1: 2.26701	Sterimol/B2: 3.13315	Sterimol/B3: 3.96601
Sterimol/B4: 7.24868	Sterimol/L: 18.8119

Surface and Volume Properties
Accessible surface: 548.861	Positive charged surface: 380.201	Negative charged surface: 168.66	Volume: 291.125
Hydrophobic surface: 416.043	Hydrophilic surface: 132.818

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.