MMsINC Database Search


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MMsINC code: MMs00325795

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+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.41 kcal/mol

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

Topological Properties
Globularity: 0.195356	Sterimol/B1: 2.34992	Sterimol/B2: 3.83674	Sterimol/B3: 5.39135
Sterimol/B4: 7.29167	Sterimol/L: 13.4989

Surface and Volume Properties
Accessible surface: 476.878	Positive charged surface: 253.987	Negative charged surface: 222.89	Volume: 248.375
Hydrophobic surface: 264.497	Hydrophilic surface: 212.381

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

MMs00325796
ASINEX-ZINC04321354