MMsINC Database Search


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MMsINC code: MMs02120305

Type: Neutral
Formula: C₁₁H₁₃N₃O₆

SMILES:

OC(=O)CCCNc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C

InChI:

InChI=1/C11H13N3O6/c1-7-5-8(13(17)18)11(9(6-7)14(19)20)12-4-2-3-10(15)16/h5-6,12H,2-4H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.224 kcal/mol

Physical Properties
Molecular Weight: 283.24 g/mol	logS: -3.31525	SlogP: 2.08812	Reactive groups: 0

Topological Properties
Globularity: 0.0569496	Sterimol/B1: 2.22015	Sterimol/B2: 3.7387	Sterimol/B3: 5.06178
Sterimol/B4: 5.61158	Sterimol/L: 15.5001

Surface and Volume Properties
Accessible surface: 476.612	Positive charged surface: 240.259	Negative charged surface: 236.354	Volume: 233.875
Hydrophobic surface: 233.144	Hydrophilic surface: 243.468

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02120306
KEYORGANICS-ZINC04054574