MMsINC Database Search


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MMsINC code: MMs00287105

Type: Neutral
Formula: C₁₁H₁₁N₃O₇

SMILES:

OC(=O)CCCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1

InChI:

InChI=1/C11H11N3O7/c15-10(16)2-1-3-12-11(17)7-4-8(13(18)19)6-9(5-7)14(20)21/h4-6H,1-3H2,(H,12,17)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9859 kcal/mol

Physical Properties
Molecular Weight: 297.223 g/mol	logS: -3.191	SlogP: 1.0976	Reactive groups: 0

Topological Properties
Globularity: 0.00962172	Sterimol/B1: 2.37471	Sterimol/B2: 2.37541	Sterimol/B3: 3.28245
Sterimol/B4: 6.75238	Sterimol/L: 17.0493

Surface and Volume Properties
Accessible surface: 508.261	Positive charged surface: 224.798	Negative charged surface: 283.464	Volume: 237.625
Hydrophobic surface: 199.579	Hydrophilic surface: 308.682

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00287106
ASINEX-ZINC03153952