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MMsINC code: MMs03776976

Type: Neutral
Formula: C₁₅H₁₄N₄O₅

SMILES:

Oc1ccc(cc1N=Nc1ccc([N+](=O)[O-])cc1)CC(N)C(O)=O

InChI:

InChI=1/C15H14N4O5/c16-12(15(21)22)7-9-1-6-14(20)13(8-9)18-17-10-2-4-11(5-3-10)19(23)24/h1-6,8,12,20H,7,16H2,(H,21,22)/b18-17+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.405 kcal/mol

Physical Properties
Molecular Weight: 330.3 g/mol	logS: -3.42819	SlogP: 2.67017	Reactive groups: 0

Topological Properties
Globularity: 0.0196842	Sterimol/B1: 2.52235	Sterimol/B2: 3.46063	Sterimol/B3: 3.55816
Sterimol/B4: 7.09815	Sterimol/L: 17.8338

Surface and Volume Properties
Accessible surface: 566.867	Positive charged surface: 285.611	Negative charged surface: 281.256	Volume: 285.125
Hydrophobic surface: 300.066	Hydrophilic surface: 266.801

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.