MMsINC Database Search


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MMsINC code: MMs02298268

Type: Neutral
Formula: C₁₂H₁₀N₄O₆

SMILES:

O([N+](=O)[O-])C(C(O[N+](=O)[O-])c1ccncc1)c1ccncc1

InChI:

InChI=1/C12H10N4O6/c17-15(18)21-11(9-1-5-13-6-2-9)12(22-16(19)20)10-3-7-14-8-4-10/h1-8,11-12H/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.512 kcal/mol

Physical Properties
Molecular Weight: 306.234 g/mol	logS: -2.39704	SlogP: 1.8666	Reactive groups: 1

Topological Properties
Globularity: 0.240896	Sterimol/B1: 2.44178	Sterimol/B2: 4.7876	Sterimol/B3: 5.12666
Sterimol/B4: 5.68551	Sterimol/L: 12.8009

Surface and Volume Properties
Accessible surface: 491.151	Positive charged surface: 268.749	Negative charged surface: 222.402	Volume: 246.5
Hydrophobic surface: 293.258	Hydrophilic surface: 197.893

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.