MMsINC Database Search


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MMsINC code: MMs03204658

Type: Ionized
Formula: C₁₀H₁₁N₄O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2c(nc1)ncnc2

InChI:

InChI=1/C10H11N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-9-5(14)1-11-3-12-9/h1,3-4,6-8,10,15-16H,2H2/q-1/t6-,7-,8-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.722 kcal/mol

Physical Properties
Molecular Weight: 251.222 g/mol	logS: -1.00206	SlogP: -1.0285	Reactive groups: 0

Topological Properties
Globularity: 0.0671583	Sterimol/B1: 2.54472	Sterimol/B2: 3.36248	Sterimol/B3: 3.3762
Sterimol/B4: 5.23044	Sterimol/L: 12.9908

Surface and Volume Properties
Accessible surface: 410.473	Positive charged surface: 265.992	Negative charged surface: 144.481	Volume: 210.25
Hydrophobic surface: 194.748	Hydrophilic surface: 215.725

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 1	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:

Parent related molecule:

MMs03204657
PUBCHEM-ZINC05117036