MMsINC Database Search


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MMsINC code: MMs03278253

Type: Neutral
Formula: C₁₅H₂₁N₃O₅

SMILES:

O=C(NCC(CCCC)CC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C15H21N3O5/c1-3-5-6-11(4-2)10-16-15(19)13-8-7-12(17(20)21)9-14(13)18(22)23/h7-9,11H,3-6,10H2,1-2H3,(H,16,19)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8532 kcal/mol

Physical Properties
Molecular Weight: 323.349 g/mol	logS: -5.9031	SlogP: 3.4492	Reactive groups: 0

Topological Properties
Globularity: 0.0404256	Sterimol/B1: 2.81907	Sterimol/B2: 3.18294	Sterimol/B3: 3.98187
Sterimol/B4: 8.21212	Sterimol/L: 17.4265

Surface and Volume Properties
Accessible surface: 581.078	Positive charged surface: 311.502	Negative charged surface: 269.576	Volume: 296.75
Hydrophobic surface: 352.5	Hydrophilic surface: 228.578

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