MMsINC Database Search


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MMsINC code: MMs00431998

Type: Neutral
Formula: C₁₅H₂₂N₄O₅

SMILES:

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

InChI:

InChI=1/C15H22N4O5/c1-9(2)7-17(8-10(3)4)15(20)12-5-11(18(21)22)6-13(14(12)16)19(23)24/h5-6,9-10H,7-8,16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.196 kcal/mol

Physical Properties
Molecular Weight: 338.364 g/mol	logS: -4.18786	SlogP: 2.8394	Reactive groups: 0

Topological Properties
Globularity: 0.294326	Sterimol/B1: 3.38653	Sterimol/B2: 3.69842	Sterimol/B3: 5.79441
Sterimol/B4: 6.1292	Sterimol/L: 14.409

Surface and Volume Properties
Accessible surface: 543.48	Positive charged surface: 276.31	Negative charged surface: 267.171	Volume: 307
Hydrophobic surface: 259.4	Hydrophilic surface: 284.08

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.