MMsINC Database Search


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MMsINC code: MMs03791128

Type: Neutral
Formula: C₁₃H₁₀N₄O₅

SMILES:

O=C(Nc1cccc([N+](=O)[O-])c1N)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H10N4O5/c14-12-10(2-1-3-11(12)17(21)22)15-13(18)8-4-6-9(7-5-8)16(19)20/h1-7H,14H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.511 kcal/mol

Physical Properties
Molecular Weight: 302.246 g/mol	logS: -4.65621	SlogP: 2.3375	Reactive groups: 0

Topological Properties
Globularity: 0.0180947	Sterimol/B1: 2.097	Sterimol/B2: 2.50106	Sterimol/B3: 3.30941
Sterimol/B4: 6.18285	Sterimol/L: 16.695

Surface and Volume Properties
Accessible surface: 487.7	Positive charged surface: 198.156	Negative charged surface: 289.544	Volume: 246.875
Hydrophobic surface: 256.04	Hydrophilic surface: 231.66

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.