MMsINC Database Search


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

MMsINC code: MMs02387412

Type: Neutral
Formula: C₁₀H₁₁N₇O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=Cn3nnnc3-c2nc1

InChI:

InChI=1/C10H11N7O4/c18-1-4-6(19)7(20)10(21-4)16-2-11-5-8(16)12-3-17-9(5)13-14-15-17/h2-4,6-7,10,18-20H,1H2/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.02 kcal/mol

Physical Properties
Molecular Weight: 293.243 g/mol	logS: -0.81473	SlogP: -2.2349	Reactive groups: 0

Topological Properties
Globularity: 0.0567872	Sterimol/B1: 2.37892	Sterimol/B2: 3.27591	Sterimol/B3: 3.41371
Sterimol/B4: 6.30504	Sterimol/L: 13.9813

Surface and Volume Properties
Accessible surface: 456.227	Positive charged surface: 276.54	Negative charged surface: 145.803	Volume: 233.125
Hydrophobic surface: 190.951	Hydrophilic surface: 265.276

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 9	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02387413
NCID-ZINC04429361