MMsINC Database Search


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MMsINC code: MMs02325041

Type: Neutral
Formula: C₉H₁₀N₄O₆

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C(=O)NCCO

InChI:

InChI=1/C9H10N4O6/c14-4-3-10-8(15)9(16)12-11-5-6-1-2-7(19-6)13(17)18/h1-2,5,14H,3-4H2,(H,10,15)(H,12,16)/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6526 kcal/mol

Physical Properties
Molecular Weight: 270.201 g/mol	logS: -2.59334	SlogP: -1.2536	Reactive groups: 0

Topological Properties
Globularity: 0.00803703	Sterimol/B1: 2.55724	Sterimol/B2: 2.65849	Sterimol/B3: 2.65849
Sterimol/B4: 6.31265	Sterimol/L: 17.455

Surface and Volume Properties
Accessible surface: 501.946	Positive charged surface: 283.346	Negative charged surface: 218.6	Volume: 218.125
Hydrophobic surface: 198.263	Hydrophilic surface: 303.683

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.