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MMsINC code: MMs03343924

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

OC(=O)c1c2c(ncnc2NC(CC)C(O)=O)ccc1

InChI:

InChI=1/C13H13N3O4/c1-2-8(13(19)20)16-11-10-7(12(17)18)4-3-5-9(10)14-6-15-11/h3-6,8H,2H2,1H3,(H,17,18)(H,19,20)(H,14,15,16)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6309 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.73636	SlogP: 1.6031	Reactive groups: 0

Topological Properties
Globularity: 0.123015	Sterimol/B1: 2.46942	Sterimol/B2: 3.43718	Sterimol/B3: 4.30883
Sterimol/B4: 6.51199	Sterimol/L: 12.9625

Surface and Volume Properties
Accessible surface: 457.005	Positive charged surface: 279.146	Negative charged surface: 173.966	Volume: 240.375
Hydrophobic surface: 227.164	Hydrophilic surface: 229.841

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03343925
PUBCHEM-ZINC05675705