MMsINC Database Search


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MMsINC code: MMs02035179

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1ccc(cc1)\C=N\NC(=O)c1cc[n+]([O-])cc1

InChI:

InChI=1/C13H11N3O3/c17-12-3-1-10(2-4-12)9-14-15-13(18)11-5-7-16(19)8-6-11/h1-9,17H,(H,15,18)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.613 kcal/mol

Physical Properties
Molecular Weight: 257.249 g/mol	logS: -2.25135	SlogP: 0.7895	Reactive groups: 0

Topological Properties
Globularity: 0.00117596	Sterimol/B1: 2.13528	Sterimol/B2: 2.19359	Sterimol/B3: 2.52711
Sterimol/B4: 5.28383	Sterimol/L: 17.6739

Surface and Volume Properties
Accessible surface: 485.474	Positive charged surface: 244.163	Negative charged surface: 241.311	Volume: 234
Hydrophobic surface: 316.818	Hydrophilic surface: 168.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.