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MMsINC code: MMs02412151

Type: Ionized
Formula: C₉H₁₀N₅O₅-

SMILES:

O1C(CO)C(O)C([O-])C1n1nnc2c1N=CNC2=O

InChI:

InChI=1/C9H10N5O5/c15-1-3-5(16)6(17)9(19-3)14-7-4(12-13-14)8(18)11-2-10-7/h2-3,5-6,9,15-16H,1H2,(H,10,11,18)/q-1/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2302 kcal/mol

Physical Properties
Molecular Weight: 268.209 g/mol	logS: -0.03833	SlogP: -2.1735	Reactive groups: 0

Topological Properties
Globularity: 0.11601	Sterimol/B1: 2.52624	Sterimol/B2: 3.08349	Sterimol/B3: 4.4728
Sterimol/B4: 4.77238	Sterimol/L: 12.8789

Surface and Volume Properties
Accessible surface: 424.071	Positive charged surface: 253.919	Negative charged surface: 170.152	Volume: 208.5
Hydrophobic surface: 157.141	Hydrophilic surface: 266.93

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:

MMs02412150
NCID-ZINC04880522