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MMsINC code: MMs00817072

Type: Neutral
Formula: C₁₆H₁₈N₄O₄

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NCCN)ccc1

InChI:

InChI=1/C16H18N4O4/c1-24-13-4-2-3-11(9-13)19-16(21)14-10-12(20(22)23)5-6-15(14)18-8-7-17/h2-6,9-10,18H,7-8,17H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.62 kcal/mol

Physical Properties
Molecular Weight: 330.344 g/mol	logS: -3.6833	SlogP: 2.2263	Reactive groups: 0

Topological Properties
Globularity: 0.0407893	Sterimol/B1: 2.10548	Sterimol/B2: 4.2291	Sterimol/B3: 4.82627
Sterimol/B4: 8.89083	Sterimol/L: 14.4162

Surface and Volume Properties
Accessible surface: 583.94	Positive charged surface: 367.899	Negative charged surface: 216.041	Volume: 300.5
Hydrophobic surface: 388.665	Hydrophilic surface: 195.275

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

MMs00817073
CHEMBRIDGE-ZINC04978327