MMsINC Database Search


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MMsINC code: MMs00756429

Type: Neutral
Formula: C₁₃H₁₈N₄O₅

SMILES:

OCCNc1cc(N2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H18N4O5/c18-7-4-14-10-8-12(15-5-2-1-3-6-15)13(17(21)22)9-11(10)16(19)20/h8-9,14,18H,1-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.511 kcal/mol

Physical Properties
Molecular Weight: 310.31 g/mol	logS: -3.24082	SlogP: 1.8975	Reactive groups: 0

Topological Properties
Globularity: 0.0966506	Sterimol/B1: 3.58412	Sterimol/B2: 3.65773	Sterimol/B3: 4.92897
Sterimol/B4: 6.1017	Sterimol/L: 13.3303

Surface and Volume Properties
Accessible surface: 519.034	Positive charged surface: 323.762	Negative charged surface: 195.271	Volume: 268.75
Hydrophobic surface: 306.824	Hydrophilic surface: 212.21

Pharmacophoric Properties
Hydrogen bond donors: 2	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.