MMsINC Database Search


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MMsINC code: MMs02120306

Type: Ionized
Formula: C₁₁H₁₂N₃O₆-

SMILES:

O=C([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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2822 kcal/mol

Physical Properties
Molecular Weight: 282.232 g/mol	logS: -3.5757	SlogP: 0.75342	Reactive groups: 0

Topological Properties
Globularity: 0.032068	Sterimol/B1: 2.3815	Sterimol/B2: 3.6713	Sterimol/B3: 4.36235
Sterimol/B4: 5.70738	Sterimol/L: 15.402

Surface and Volume Properties
Accessible surface: 482.126	Positive charged surface: 215.359	Negative charged surface: 266.767	Volume: 234.875
Hydrophobic surface: 236.271	Hydrophilic surface: 245.855

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs02120305
KEYORGANICS-ZINC04054574