MMsINC Database Search


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MMsINC code: MMs02380521

Type: Neutral
Formula: C₁₂H₁₁N₃O₄

SMILES:

O=C1Nc2c(ccc([N+](=O)[O-])c2)C(=O)N2C1CCC2

InChI:

InChI=1/C12H11N3O4/c16-11-10-2-1-5-14(10)12(17)8-4-3-7(15(18)19)6-9(8)13-11/h3-4,6,10H,1-2,5H2,(H,13,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4411 kcal/mol

Physical Properties
Molecular Weight: 261.237 g/mol	logS: -3.11856	SlogP: 1.1515	Reactive groups: 0

Topological Properties
Globularity: 0.0622615	Sterimol/B1: 3.00431	Sterimol/B2: 3.02247	Sterimol/B3: 3.20015
Sterimol/B4: 5.47938	Sterimol/L: 13.8888

Surface and Volume Properties
Accessible surface: 427.792	Positive charged surface: 231.776	Negative charged surface: 196.016	Volume: 220
Hydrophobic surface: 253.506	Hydrophilic surface: 174.286

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