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MMsINC code: MMs02494573

Type: Neutral
Formula: C₁₄H₁₄N₆O₄

SMILES:

OC(=O)c1ccc(N=Nc2c(nc(nc2NCC(O)=O)N)C)cc1

InChI:

InChI=1/C14H14N6O4/c1-7-11(12(16-6-10(21)22)18-14(15)17-7)20-19-9-4-2-8(3-5-9)13(23)24/h2-5H,6H2,1H3,(H,21,22)(H,23,24)(H3,15,16,17,18)/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6133 kcal/mol

Physical Properties
Molecular Weight: 330.304 g/mol	logS: -2.88951	SlogP: 1.97732	Reactive groups: 0

Topological Properties
Globularity: 0.00675122	Sterimol/B1: 2.25024	Sterimol/B2: 2.35487	Sterimol/B3: 2.51478
Sterimol/B4: 10.6398	Sterimol/L: 16.5746

Surface and Volume Properties
Accessible surface: 556.346	Positive charged surface: 356.572	Negative charged surface: 199.774	Volume: 284.375
Hydrophobic surface: 254.888	Hydrophilic surface: 301.458

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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

MMs02494574
NCID-ZINC05758277