MMsINC Database Search


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MMsINC code: MMs00779172

Type: Neutral
Formula: C₁₁H₁₃N₃O₅

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5675 kcal/mol

Physical Properties
Molecular Weight: 267.241 g/mol	logS: -2.1209	SlogP: 0.841	Reactive groups: 0

Topological Properties
Globularity: 0.0117582	Sterimol/B1: 2.4293	Sterimol/B2: 2.51766	Sterimol/B3: 3.13904
Sterimol/B4: 6.28404	Sterimol/L: 16.3708

Surface and Volume Properties
Accessible surface: 487.991	Positive charged surface: 268.668	Negative charged surface: 219.324	Volume: 229.5
Hydrophobic surface: 247.575	Hydrophilic surface: 240.416

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00779173
CHEMBRIDGE-ZINC04706695