MMsINC Database Search


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MMsINC code: MMs01086329

Type: Neutral
Formula: C₉H₁₀N₄O₅

SMILES:

O=C(N)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N(C)C

InChI:

InChI=1/C9H10N4O5/c1-11(2)8-6(9(10)14)3-5(12(15)16)4-7(8)13(17)18/h3-4H,1-2H3,(H2,10,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.926 kcal/mol

Physical Properties
Molecular Weight: 254.202 g/mol	logS: -3.14487	SlogP: 0.6679	Reactive groups: 0

Topological Properties
Globularity: 0.127199	Sterimol/B1: 2.27135	Sterimol/B2: 4.71117	Sterimol/B3: 5.19454
Sterimol/B4: 5.57553	Sterimol/L: 11.3435

Surface and Volume Properties
Accessible surface: 404.973	Positive charged surface: 212.558	Negative charged surface: 192.415	Volume: 201.75
Hydrophobic surface: 178.665	Hydrophilic surface: 226.308

Pharmacophoric Properties
Hydrogen bond donors: 1	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.