MMsINC Database Search


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MMsINC code: MMs03175804

Type: Ionized
Formula: C₁₁H₁₂N₃O₄-

SMILES:

O1C(CO)C(O)C([O-])C1n1c2ncccc2nc1

InChI:

InChI=1/C11H12N3O4/c15-4-7-8(16)9(17)11(18-7)14-5-13-6-2-1-3-12-10(6)14/h1-3,5,7-9,11,15-16H,4H2/q-1/t7-,8+,9-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5549 kcal/mol

Physical Properties
Molecular Weight: 250.234 g/mol	logS: -1.31362	SlogP: -0.4235	Reactive groups: 0

Topological Properties
Globularity: 0.135017	Sterimol/B1: 3.53097	Sterimol/B2: 3.72823	Sterimol/B3: 4.19774
Sterimol/B4: 4.95673	Sterimol/L: 13.3535

Surface and Volume Properties
Accessible surface: 428.358	Positive charged surface: 283.062	Negative charged surface: 145.296	Volume: 215.75
Hydrophobic surface: 269.912	Hydrophilic surface: 158.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs03175803
PUBCHEM-ZINC04824609