MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02390954

Type: Ionized
Formula: C₁₂H₁₄N₃O₇-

SMILES:

OC(C(O)C(O)\C=N\NC(=O)c1ccncc1)C(O)C(=O)[O-]

InChI:

InChI=1/C12H15N3O7/c16-7(8(17)9(18)10(19)12(21)22)5-14-15-11(20)6-1-3-13-4-2-6/h1-5,7-10,16-19H,(H,15,20)(H,21,22)/p-1/b14-5+/t7-,8-,9+,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9982 kcal/mol

Physical Properties
Molecular Weight: 312.258 g/mol	logS: 0.04176	SlogP: -4.0093	Reactive groups: 0

Topological Properties
Globularity: 0.0517627	Sterimol/B1: 2.72392	Sterimol/B2: 3.74923	Sterimol/B3: 3.84096
Sterimol/B4: 5.18056	Sterimol/L: 17.7501

Surface and Volume Properties
Accessible surface: 528.308	Positive charged surface: 318.786	Negative charged surface: 209.521	Volume: 258
Hydrophobic surface: 228.509	Hydrophilic surface: 299.799

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 2	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs02390953
NCID-ZINC04539130