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MMsINC code: MMs02321731

Type: Neutral
Formula: C₁₁H₁₁N₃O₄

SMILES:

OC(=O)C(N)Cc1c2cc([N+](=O)[O-])ccc2[nH]c1

InChI:

InChI=1/C11H11N3O4/c12-9(11(15)16)3-6-5-13-10-2-1-7(14(17)18)4-8(6)10/h1-2,4-5,9,13H,3,12H2,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1209 kcal/mol

Physical Properties
Molecular Weight: 249.226 g/mol	logS: -2.18724	SlogP: 1.03047	Reactive groups: 0

Topological Properties
Globularity: 0.0502037	Sterimol/B1: 2.97885	Sterimol/B2: 3.06788	Sterimol/B3: 4.87952
Sterimol/B4: 5.17013	Sterimol/L: 13.1548

Surface and Volume Properties
Accessible surface: 434.123	Positive charged surface: 215.101	Negative charged surface: 216.254	Volume: 212.875
Hydrophobic surface: 174.501	Hydrophilic surface: 259.622

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.