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MMsINC code: MMs03438406

Type: Neutral
Formula: C₁₇H₁₄N₄O₄

SMILES:

Oc1[nH]c2c(cc(cc2)C(OCC)=O)c1N=NC(=O)c1cccnc1

InChI:

InChI=1/C17H14N4O4/c1-2-25-17(24)10-5-6-13-12(8-10)14(16(23)19-13)20-21-15(22)11-4-3-7-18-9-11/h3-9,19,23H,2H2,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7204 kcal/mol

Physical Properties
Molecular Weight: 338.323 g/mol	logS: -3.29904	SlogP: 3.3693	Reactive groups: 0

Topological Properties
Globularity: 0.00383867	Sterimol/B1: 2.38588	Sterimol/B2: 2.39219	Sterimol/B3: 3.37784
Sterimol/B4: 6.37799	Sterimol/L: 20.3001

Surface and Volume Properties
Accessible surface: 600.872	Positive charged surface: 369.162	Negative charged surface: 225.459	Volume: 304
Hydrophobic surface: 414.38	Hydrophilic surface: 186.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.