MMsINC Database Search


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MMsINC code: MMs00477533

Type: Neutral
Formula: C₁₂H₁₂N₃O₅+

SMILES:

OC=1NC(=O)NC(=O)C=1[n+]1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C12H11N3O5/c1-2-20-11(18)7-4-3-5-15(6-7)8-9(16)13-12(19)14-10(8)17/h3-6H,2H2,1H3,(H2-,13,14,16,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7989 kcal/mol

Physical Properties
Molecular Weight: 278.244 g/mol	logS: -1.55665	SlogP: -0.3257	Reactive groups: 0

Topological Properties
Globularity: 0.0588811	Sterimol/B1: 3.32276	Sterimol/B2: 3.43995	Sterimol/B3: 3.74102
Sterimol/B4: 5.04687	Sterimol/L: 16.1255

Surface and Volume Properties
Accessible surface: 487.076	Positive charged surface: 320.29	Negative charged surface: 166.786	Volume: 235.125
Hydrophobic surface: 222.08	Hydrophilic surface: 264.996

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.