MMsINC Database Search


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MMsINC code: MMs00737571

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

OC(=O)c1ccc(cc1)\C=N\NC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C17H15N3O4/c21-15(11-18-16(22)13-4-2-1-3-5-13)20-19-10-12-6-8-14(9-7-12)17(23)24/h1-10H,11H2,(H,18,22)(H,20,21)(H,23,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0915 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -3.68012	SlogP: 1.2649	Reactive groups: 0

Topological Properties
Globularity: 0.00134681	Sterimol/B1: 2.37322	Sterimol/B2: 2.37687	Sterimol/B3: 2.99967
Sterimol/B4: 5.78308	Sterimol/L: 20.9348

Surface and Volume Properties
Accessible surface: 608.464	Positive charged surface: 343.153	Negative charged surface: 265.31	Volume: 298.875
Hydrophobic surface: 378.214	Hydrophilic surface: 230.25

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00737572
CHEMBRIDGE-ZINC02895236