MMsINC Database Search


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MMsINC code: MMs01344686

Type: Neutral
Formula: C₂₀H₁₃N₅O₅

SMILES:

O=C(Nc1ccccc1-c1[nH]c2c(n1)cccc2)c1ccc([N+](=O)[O-])cc1[N+](
=O)[O-]

InChI:

InChI=1/C20H13N5O5/c26-20(14-10-9-12(24(27)28)11-18(14)25(29)30)23-15-6-2-1-5-13(15)19-21-16-7-3-4-8-17(16)22-19/h1-11H,(H,21,22)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.482 kcal/mol

Physical Properties
Molecular Weight: 403.354 g/mol	logS: -8.04069	SlogP: 4.2986	Reactive groups: 0

Topological Properties
Globularity: 0.0297576	Sterimol/B1: 2.82183	Sterimol/B2: 2.9413	Sterimol/B3: 3.66574
Sterimol/B4: 10.7598	Sterimol/L: 15.6506

Surface and Volume Properties
Accessible surface: 607.169	Positive charged surface: 265.105	Negative charged surface: 342.064	Volume: 339.125
Hydrophobic surface: 408.266	Hydrophilic surface: 198.903

Pharmacophoric Properties
Hydrogen bond donors: 3	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.