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MMsINC code: MMs01836301

Type: Neutral
Formula: C₁₄H₁₆N₄O₄

SMILES:

O=C1N(N=Nc2c1cccc2)C(CCC)C(=O)NCC(O)=O

InChI:

InChI=1/C14H16N4O4/c1-2-5-11(13(21)15-8-12(19)20)18-14(22)9-6-3-4-7-10(9)16-17-18/h3-4,6-7,11H,2,5,8H2,1H3,(H,15,21)(H,19,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7424 kcal/mol

Physical Properties
Molecular Weight: 304.306 g/mol	logS: -2.96733	SlogP: 1.5106	Reactive groups: 0

Topological Properties
Globularity: 0.0917399	Sterimol/B1: 2.29236	Sterimol/B2: 3.54643	Sterimol/B3: 4.28256
Sterimol/B4: 8.26544	Sterimol/L: 16.4562

Surface and Volume Properties
Accessible surface: 537.643	Positive charged surface: 314.164	Negative charged surface: 223.479	Volume: 274.375
Hydrophobic surface: 342.66	Hydrophilic surface: 194.983

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01836302
IBS-ZINC02337612