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MMsINC code: MMs00479622

Type: Neutral
Formula: C₁₃H₁₃N₃O₅

SMILES:

O=C1NC(C(C(O)=O)=C(N1C)C)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H13N3O5/c1-7-10(12(17)18)11(14-13(19)15(7)2)8-4-3-5-9(6-8)16(20)21/h3-6,11H,1-2H3,(H,14,19)(H,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1893 kcal/mol

Physical Properties
Molecular Weight: 291.263 g/mol	logS: -2.78947	SlogP: 1.745	Reactive groups: 0

Topological Properties
Globularity: 0.133333	Sterimol/B1: 2.91811	Sterimol/B2: 3.09057	Sterimol/B3: 4.36669
Sterimol/B4: 5.92395	Sterimol/L: 13.8359

Surface and Volume Properties
Accessible surface: 465.324	Positive charged surface: 261.001	Negative charged surface: 204.322	Volume: 247.25
Hydrophobic surface: 257.705	Hydrophilic surface: 207.619

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00479623
AURORAFEINCHEMIE-ZINC06667159