MMsINC Database Search


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MMsINC code: MMs00284636

Type: Neutral
Formula: C₁₅H₁₃N₃O₅

SMILES:

O=C(Nc1cccc(C)c1C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C15H13N3O5/c1-9-4-3-5-13(10(9)2)16-15(19)12-7-6-11(17(20)21)8-14(12)18(22)23/h3-8H,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.284 kcal/mol

Physical Properties
Molecular Weight: 315.285 g/mol	logS: -5.56972	SlogP: 3.37214	Reactive groups: 0

Topological Properties
Globularity: 0.0212713	Sterimol/B1: 2.69638	Sterimol/B2: 3.03744	Sterimol/B3: 3.18282
Sterimol/B4: 6.12656	Sterimol/L: 16.2359

Surface and Volume Properties
Accessible surface: 509.96	Positive charged surface: 216.233	Negative charged surface: 293.726	Volume: 271.5
Hydrophobic surface: 335.016	Hydrophilic surface: 174.944

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.