MMsINC Database Search


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MMsINC code: MMs01606772

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(C(=O)c1nc2n(c1)C=CC(=C2)C)CC(=O)Nc1ccccc1C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.332 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.78947	SlogP: 2.7688	Reactive groups: 0

Topological Properties
Globularity: 0.0165678	Sterimol/B1: 2.83101	Sterimol/B2: 3.22683	Sterimol/B3: 3.62846
Sterimol/B4: 6.6861	Sterimol/L: 19.5649

Surface and Volume Properties
Accessible surface: 630.818	Positive charged surface: 359.572	Negative charged surface: 271.246	Volume: 324.5
Hydrophobic surface: 482.225	Hydrophilic surface: 148.593

Pharmacophoric Properties
Hydrogen bond donors: 1	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.