MMsINC Database Search


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MMsINC code: MMs00205976

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O(CC(=O)Nc1nccc([N+](=O)[O-])c1)c1cc(ccc1)C

InChI:

InChI=1/C14H13N3O4/c1-10-3-2-4-12(7-10)21-9-14(18)16-13-8-11(17(19)20)5-6-15-13/h2-8H,9H2,1H3,(H,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4703 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -3.74896	SlogP: 2.31572	Reactive groups: 0

Topological Properties
Globularity: 0.00471104	Sterimol/B1: 2.23126	Sterimol/B2: 2.51825	Sterimol/B3: 3.14387
Sterimol/B4: 5.78456	Sterimol/L: 18.3767

Surface and Volume Properties
Accessible surface: 529.489	Positive charged surface: 292.309	Negative charged surface: 237.18	Volume: 256.5
Hydrophobic surface: 375.028	Hydrophilic surface: 154.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.