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PUBCHEM-ZINC05955136

MMsINC code: MMs03458912

Type: Neutral
Formula: C₁₃H₁₆N₆O₄-2

SMILES:

OC(=O)C([N-]C[N-]C(Cc1[nH]cnc1)C(O)=O)Cc1[nH]cnc1

InChI:

InChI=1/C13H16N6O4/c20-12(21)10(1-8-3-14-5-16-8)18-7-19-11(13(22)23)2-9-4-15-6-17-9/h3-6,10-11H,1-2,7H2,(H,14,16)(H,15,17)(H,20,21)(H,22,23)/q-2/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.251 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 320.309 g/mol	logS: -0.0434	SlogP: 0.52924	Reactive groups: 0

Topological Properties
Globularity: 0.0724177	Sterimol/B1: 2.31527	Sterimol/B2: 4.06499	Sterimol/B3: 4.25691
Sterimol/B4: 7.27275	Sterimol/L: 12.6925

Surface and Volume Properties
Accessible surface: 565.309	Positive charged surface: 434.983	Negative charged surface: 130.327	Volume: 280.875
Hydrophobic surface: 307.253	Hydrophilic surface: 258.056

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 8	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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

MMs03458913
PUBCHEM-ZINC05955136