MMsINC Database Search


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MMsINC code: MMs02158176

Type: Neutral
Formula: C₁₅H₁₃N₃O₅

SMILES:

O1C(CNC1c1cc([N+](=O)[O-])ccc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13N3O5/c19-17(20)12-6-4-10(5-7-12)14-9-16-15(23-14)11-2-1-3-13(8-11)18(21)22/h1-8,14-16H,9H2/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3903 kcal/mol

Physical Properties
Molecular Weight: 315.285 g/mol	logS: -4.64595	SlogP: 3.0537	Reactive groups: 0

Topological Properties
Globularity: 0.0491762	Sterimol/B1: 2.36852	Sterimol/B2: 3.28001	Sterimol/B3: 4.06412
Sterimol/B4: 6.49142	Sterimol/L: 16.6933

Surface and Volume Properties
Accessible surface: 528.044	Positive charged surface: 234.836	Negative charged surface: 293.208	Volume: 269.875
Hydrophobic surface: 328.045	Hydrophilic surface: 199.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.