MMsINC Database Search


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MMsINC code: MMs02120299

Type: Neutral
Formula: C₁₁H₁₁N₃O₆

SMILES:

OC(=O)C1CN(C1)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C11H11N3O6/c1-6-2-8(13(17)18)10(9(3-6)14(19)20)12-4-7(5-12)11(15)16/h2-3,7H,4-5H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=200.5 kcal/mol

Physical Properties
Molecular Weight: 281.224 g/mol	logS: -3.26783	SlogP: 1.33222	Reactive groups: 0

Topological Properties
Globularity: 0.115723	Sterimol/B1: 2.74982	Sterimol/B2: 4.2585	Sterimol/B3: 4.85518
Sterimol/B4: 5.49098	Sterimol/L: 12.9054

Surface and Volume Properties
Accessible surface: 447.116	Positive charged surface: 155.456	Negative charged surface: 239.193	Volume: 225.375
Hydrophobic surface: 210.997	Hydrophilic surface: 236.119

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02120300
KEYORGANICS-ZINC04054558