MMsINC Database Search


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

MMsINC code: MMs03175409

Type: Neutral
Formula: C₁₀H₁₂N₄O₄

SMILES:

O1C(CO)C(O)C(O)C1n1nnc2cccnc12

InChI:

InChI=1/C10H12N4O4/c15-4-6-7(16)8(17)10(18-6)14-9-5(12-13-14)2-1-3-11-9/h1-3,6-8,10,15-17H,4H2/t6-,7+,8-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7048 kcal/mol

Physical Properties
Molecular Weight: 252.23 g/mol	logS: -0.59418	SlogP: -1.4667	Reactive groups: 0

Topological Properties
Globularity: 0.0959251	Sterimol/B1: 3.13895	Sterimol/B2: 3.2817	Sterimol/B3: 3.82109
Sterimol/B4: 4.29477	Sterimol/L: 13.0824

Surface and Volume Properties
Accessible surface: 437.576	Positive charged surface: 291.715	Negative charged surface: 145.861	Volume: 213.125
Hydrophobic surface: 229.628	Hydrophilic surface: 207.948

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	Acid groups: 0	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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03175410
PUBCHEM-ZINC04823304