MMsINC Database Search


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MMsINC code: MMs00433969

Type: Neutral
Formula: C₁₀H₈N₄O₆

SMILES:

O=C1N(c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2N(C)C1=O)C

InChI:

InChI=1/C10H8N4O6/c1-11-5-3-7(13(17)18)8(14(19)20)4-6(5)12(2)10(16)9(11)15/h3-4H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.155 kcal/mol

Physical Properties
Molecular Weight: 280.196 g/mol	logS: -3.30638	SlogP: 0.4422	Reactive groups: 0

Topological Properties
Globularity: 0.0295553	Sterimol/B1: 1.969	Sterimol/B2: 2.51807	Sterimol/B3: 2.61102
Sterimol/B4: 7.71109	Sterimol/L: 11.6018

Surface and Volume Properties
Accessible surface: 424.677	Positive charged surface: 202.448	Negative charged surface: 222.228	Volume: 215.125
Hydrophobic surface: 195.64	Hydrophilic surface: 229.037

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