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MMsINC code: MMs00829514

Type: Neutral
Formula: C₁₃H₁₃N₃O₄

SMILES:

OC(=O)C(Nc1ncnc2c1cccc2)CCC(O)=O

InChI:

InChI=1/C13H13N3O4/c17-11(18)6-5-10(13(19)20)16-12-8-3-1-2-4-9(8)14-7-15-12/h1-4,7,10H,5-6H2,(H,17,18)(H,19,20)(H,14,15,16)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2412 kcal/mol

Physical Properties
Molecular Weight: 275.264 g/mol	logS: -2.31751	SlogP: 1.3597	Reactive groups: 0

Topological Properties
Globularity: 0.124071	Sterimol/B1: 2.58563	Sterimol/B2: 2.81052	Sterimol/B3: 4.75123
Sterimol/B4: 7.02112	Sterimol/L: 13.3408

Surface and Volume Properties
Accessible surface: 493.932	Positive charged surface: 298.578	Negative charged surface: 189.819	Volume: 245.375
Hydrophobic surface: 241.182	Hydrophilic surface: 252.75

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

MMs00829515
CHEMDIV-ZINC00037410