MMsINC Database Search


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MMsINC code: MMs00478499

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(C(=O)C)C=1c2ccc(nc2NC(=O)C=1Cc1ccccc1)NC(=O)C

InChI:

InChI=1/C19H17N3O4/c1-11(23)20-16-9-8-14-17(26-12(2)24)15(19(25)22-18(14)21-16)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H2,20,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1217 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -4.01753	SlogP: 2.50897	Reactive groups: 0

Topological Properties
Globularity: 0.0940465	Sterimol/B1: 3.79523	Sterimol/B2: 3.82178	Sterimol/B3: 4.33361
Sterimol/B4: 8.08598	Sterimol/L: 15.9317

Surface and Volume Properties
Accessible surface: 591.84	Positive charged surface: 352.989	Negative charged surface: 238.852	Volume: 322.25
Hydrophobic surface: 427.998	Hydrophilic surface: 163.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.