MMsINC Database Search


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MMsINC code: MMs01086501

Type: Neutral
Formula: C₉H₁₀N₄O₅

SMILES:

O=C(NC)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1NC

InChI:

InChI=1/C9H10N4O5/c1-10-8-6(9(14)11-2)3-5(12(15)16)4-7(8)13(17)18/h3-4,10H,1-2H3,(H,11,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.555 kcal/mol

Physical Properties
Molecular Weight: 254.202 g/mol	logS: -2.90793	SlogP: 0.9043	Reactive groups: 0

Topological Properties
Globularity: 0.0538247	Sterimol/B1: 2.05629	Sterimol/B2: 2.49262	Sterimol/B3: 3.31186
Sterimol/B4: 8.73124	Sterimol/L: 12.241

Surface and Volume Properties
Accessible surface: 422.504	Positive charged surface: 235.14	Negative charged surface: 187.364	Volume: 207.375
Hydrophobic surface: 220.664	Hydrophilic surface: 201.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.