MMsINC Database Search


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MMsINC code: MMs00773529

Type: Neutral
Formula: C₁₄H₁₃N₃O₅

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1ncc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H13N3O5/c1-21-10-4-5-11(12(7-10)22-2)14(18)16-13-6-3-9(8-15-13)17(19)20/h3-8H,1-2H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4259 kcal/mol

Physical Properties
Molecular Weight: 303.274 g/mol	logS: -3.29898	SlogP: 2.2593	Reactive groups: 0

Topological Properties
Globularity: 0.00590241	Sterimol/B1: 2.19862	Sterimol/B2: 2.35689	Sterimol/B3: 2.40646
Sterimol/B4: 7.86801	Sterimol/L: 17.502

Surface and Volume Properties
Accessible surface: 530.028	Positive charged surface: 344.025	Negative charged surface: 186.003	Volume: 263.625
Hydrophobic surface: 382.74	Hydrophilic surface: 147.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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.