MMsINC Database Search


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MMsINC code: MMs03001728

Type: Neutral
Formula: C₁₄H₁₁N₃O₅

SMILES:

O=C(NCc1ccccc1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C14H11N3O5/c18-14(15-9-10-4-2-1-3-5-10)12-7-6-11(16(19)20)8-13(12)17(21)22/h1-8H,9H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1992 kcal/mol

Physical Properties
Molecular Weight: 301.258 g/mol	logS: -4.87937	SlogP: 2.6994	Reactive groups: 0

Topological Properties
Globularity: 0.0794015	Sterimol/B1: 3.00746	Sterimol/B2: 3.62787	Sterimol/B3: 4.5108
Sterimol/B4: 5.9232	Sterimol/L: 15.6294

Surface and Volume Properties
Accessible surface: 513.885	Positive charged surface: 218.278	Negative charged surface: 295.607	Volume: 254.5
Hydrophobic surface: 323.764	Hydrophilic surface: 190.121

Pharmacophoric Properties
Hydrogen bond donors: 1	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.