MMsINC Database Search


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MMsINC code: MMs00325797

Type: Neutral
Formula: C₁₂H₁₆N₄O₄

SMILES:

O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N1CC(NC(C1)C)C

InChI:

InChI=1/C12H16N4O4/c1-8-6-14(7-9(2)13-8)11-4-3-10(15(17)18)5-12(11)16(19)20/h3-5,8-9,13H,6-7H2,1-2H3/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.435 kcal/mol

Physical Properties
Molecular Weight: 280.284 g/mol	logS: -3.46295	SlogP: 1.6896	Reactive groups: 0

Topological Properties
Globularity: 0.161728	Sterimol/B1: 2.38254	Sterimol/B2: 2.49531	Sterimol/B3: 5.15517
Sterimol/B4: 6.53305	Sterimol/L: 13.6002

Surface and Volume Properties
Accessible surface: 470.175	Positive charged surface: 250.485	Negative charged surface: 219.69	Volume: 246.75
Hydrophobic surface: 259.536	Hydrophilic surface: 210.639

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00325798
ASINEX-ZINC04321355