MMsINC Database Search


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MMsINC code: MMs03465837

Type: Ionized
Formula: C₁₁H₁₄N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncnc(N(O)C)c2nc1

InChI:

InChI=1/C11H14N5O5/c1-15(20)9-6-10(13-3-12-9)16(4-14-6)11-8(19)7(18)5(2-17)21-11/h3-5,7-8,11,17-18,20H,2H2,1H3/q-1/t5-,7-,8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7969 kcal/mol

Physical Properties
Molecular Weight: 296.263 g/mol	logS: -0.91317	SlogP: -1.2031	Reactive groups: 0

Topological Properties
Globularity: 0.0614279	Sterimol/B1: 3.36031	Sterimol/B2: 3.59825	Sterimol/B3: 3.8559
Sterimol/B4: 5.03649	Sterimol/L: 14.6719

Surface and Volume Properties
Accessible surface: 484.566	Positive charged surface: 340.402	Negative charged surface: 144.164	Volume: 245.875
Hydrophobic surface: 245.269	Hydrophilic surface: 239.297

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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

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Parent related molecule:

MMs03465836
PUBCHEM-ZINC05965827