MMsINC Database Search


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MMsINC code: MMs00400696

Type: Neutral
Formula: C₁₃H₁₁N₃O₄

SMILES:

O=[N+]([O-])c1cc(ccc1)CNc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H11N3O4/c17-15(18)12-5-1-3-10(7-12)9-14-11-4-2-6-13(8-11)16(19)20/h1-8,14H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0561 kcal/mol

Physical Properties
Molecular Weight: 273.248 g/mol	logS: -4.5297	SlogP: 3.3815	Reactive groups: 0

Topological Properties
Globularity: 0.0999506	Sterimol/B1: 2.45511	Sterimol/B2: 3.3905	Sterimol/B3: 5.11998
Sterimol/B4: 6.11635	Sterimol/L: 15.6913

Surface and Volume Properties
Accessible surface: 488.119	Positive charged surface: 201.641	Negative charged surface: 286.478	Volume: 238.125
Hydrophobic surface: 305.031	Hydrophilic surface: 183.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.