MMsINC Database Search


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MMsINC code: MMs00779173

Type: Ionized
Formula: C₁₁H₁₂N₃O₅-

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(NCCNC(=O)C)cc1

InChI:

InChI=1/C11H13N3O5/c1-7(15)12-4-5-13-9-3-2-8(11(16)17)6-10(9)14(18)19/h2-3,6,13H,4-5H2,1H3,(H,12,15)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0042 kcal/mol

Physical Properties
Molecular Weight: 266.233 g/mol	logS: -2.38135	SlogP: -0.4937	Reactive groups: 0

Topological Properties
Globularity: 0.0241937	Sterimol/B1: 2.74467	Sterimol/B2: 3.28507	Sterimol/B3: 3.64395
Sterimol/B4: 5.97055	Sterimol/L: 15.7105

Surface and Volume Properties
Accessible surface: 479.535	Positive charged surface: 240.574	Negative charged surface: 238.961	Volume: 228.5
Hydrophobic surface: 248.705	Hydrophilic surface: 230.83

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

MMs00779172
CHEMBRIDGE-ZINC04706695