MMsINC Database Search


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MMsINC code: MMs00524241

Type: Neutral
Formula: C₁₃H₈N₄O₄

SMILES:

o1nc2c(n1)cccc2NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H8N4O4/c18-13(8-3-1-4-9(7-8)17(19)20)14-10-5-2-6-11-12(10)16-21-15-11/h1-7H,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.88 kcal/mol

Physical Properties
Molecular Weight: 284.231 g/mol	logS: -4.59975	SlogP: 2.3833	Reactive groups: 0

Topological Properties
Globularity: 0.0170627	Sterimol/B1: 2.21195	Sterimol/B2: 2.51463	Sterimol/B3: 3.12636
Sterimol/B4: 6.12813	Sterimol/L: 15.3242

Surface and Volume Properties
Accessible surface: 467.624	Positive charged surface: 200.407	Negative charged surface: 267.217	Volume: 231.375
Hydrophobic surface: 250.308	Hydrophilic surface: 217.316

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.