MMsINC Database Search


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MMsINC code: MMs02171573

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O(C(=O)c1cc([N+](=O)[O-])c(nc1)Nc1ccccc1C)C

InChI:

InChI=1/C14H13N3O4/c1-9-5-3-4-6-11(9)16-13-12(17(19)20)7-10(8-15-13)14(18)21-2/h3-8H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.021 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -3.39075	SlogP: 2.82842	Reactive groups: 0

Topological Properties
Globularity: 0.0134382	Sterimol/B1: 2.24257	Sterimol/B2: 2.89768	Sterimol/B3: 4.64004
Sterimol/B4: 6.40853	Sterimol/L: 14.9498

Surface and Volume Properties
Accessible surface: 495.484	Positive charged surface: 300.927	Negative charged surface: 194.557	Volume: 254
Hydrophobic surface: 374.815	Hydrophilic surface: 120.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.