MMsINC Database Search


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

MMsINC code: MMs02292072

Type: Neutral
Formula: C₁₂H₁₈N₄O₇

SMILES:

O=C1N(C)C(=O)N(c2nc([nH]c12)C(O)C(O)C(O)C(O)CO)C

InChI:

InChI=1/C12H18N4O7/c1-15-10-5(11(22)16(2)12(15)23)13-9(14-10)8(21)7(20)6(19)4(18)3-17/h4,6-8,17-21H,3H2,1-2H3,(H,13,14)/t4-,6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7532 kcal/mol

Physical Properties
Molecular Weight: 330.297 g/mol	logS: 0.413	SlogP: -2.7446	Reactive groups: 0

Topological Properties
Globularity: 0.0511606	Sterimol/B1: 1.99119	Sterimol/B2: 3.23815	Sterimol/B3: 4.08318
Sterimol/B4: 7.0803	Sterimol/L: 17.0324

Surface and Volume Properties
Accessible surface: 543.52	Positive charged surface: 400.112	Negative charged surface: 143.408	Volume: 273.75
Hydrophobic surface: 233.214	Hydrophilic surface: 310.306

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.