MMsINC Database Search


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MMsINC code: MMs00555072

Type: Neutral
Formula: C₁₁H₁₁N₃O₄

SMILES:

O=C1Nc2c(N(CC1)C(=O)C)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C11H11N3O4/c1-7(15)13-5-4-11(16)12-9-3-2-8(14(17)18)6-10(9)13/h2-3,6H,4-5H2,1H3,(H,12,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4597 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -2.51142	SlogP: 1.2899	Reactive groups: 0

Topological Properties
Globularity: 0.278632	Sterimol/B1: 2.30168	Sterimol/B2: 2.43449	Sterimol/B3: 5.06698
Sterimol/B4: 6.77406	Sterimol/L: 11.717

Surface and Volume Properties
Accessible surface: 414.541	Positive charged surface: 206.441	Negative charged surface: 208.099	Volume: 212
Hydrophobic surface: 230.394	Hydrophilic surface: 184.147

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.