MMsINC Database Search


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MMsINC code: MMs03210190

Type: Neutral
Formula: C₁₀H₁₃N₃O₃

SMILES:

O=Nc1ccc(NCC([N+](=O)[O-])(C)C)cc1

InChI:

InChI=1/C10H13N3O3/c1-10(2,13(15)16)7-11-8-3-5-9(12-14)6-4-8/h3-6,11H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.877 kcal/mol

Physical Properties
Molecular Weight: 223.232 g/mol	logS: -3.05341	SlogP: 2.5517	Reactive groups: 1

Topological Properties
Globularity: 0.0775281	Sterimol/B1: 2.42849	Sterimol/B2: 3.57793	Sterimol/B3: 4.08174
Sterimol/B4: 5.17463	Sterimol/L: 13.4315

Surface and Volume Properties
Accessible surface: 425.22	Positive charged surface: 191.289	Negative charged surface: 233.931	Volume: 203.625
Hydrophobic surface: 309.833	Hydrophilic surface: 115.387

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