MMsINC Database Search


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MMsINC code: MMs01240967

Type: Neutral
Formula: C₁₃H₁₁N₃O₃

SMILES:

Oc1ccccc1\C=N\NC(=O)c1cc[n+]([O-])cc1

InChI:

InChI=1/C13H11N3O3/c17-12-4-2-1-3-11(12)9-14-15-13(18)10-5-7-16(19)8-6-10/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)=93.8471 kcal/mol

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

Topological Properties
Globularity: 0.00132281	Sterimol/B1: 2.14245	Sterimol/B2: 2.16605	Sterimol/B3: 2.8881
Sterimol/B4: 4.89814	Sterimol/L: 17.1113

Surface and Volume Properties
Accessible surface: 486.83	Positive charged surface: 246.424	Negative charged surface: 240.405	Volume: 234.125
Hydrophobic surface: 337.305	Hydrophilic surface: 149.525

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.