MMsINC Database Search


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MMsINC code: MMs02120251

Type: Neutral
Formula: C₁₄H₁₈N₄O₆

SMILES:

O1CCN(CC1)C(=O)C(Nc1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C)C

InChI:

InChI=1/C14H18N4O6/c1-9-7-11(17(20)21)13(12(8-9)18(22)23)15-10(2)14(19)16-3-5-24-6-4-16/h7-8,10,15H,3-6H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.084 kcal/mol

Physical Properties
Molecular Weight: 338.32 g/mol	logS: -3.92099	SlogP: 1.47062	Reactive groups: 0

Topological Properties
Globularity: 0.108471	Sterimol/B1: 3.44617	Sterimol/B2: 4.24419	Sterimol/B3: 4.67139
Sterimol/B4: 6.19798	Sterimol/L: 15.5382

Surface and Volume Properties
Accessible surface: 521.9	Positive charged surface: 300.422	Negative charged surface: 221.478	Volume: 289.75
Hydrophobic surface: 339.195	Hydrophilic surface: 182.705

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.