MMsINC Database Search


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MMsINC code: MMs01934968

Type: Neutral
Formula: C₁₅H₁₈N₆O₄

SMILES:

O1CCN(CC1)c1nc(nc(N)c1[N+](=O)[O-])Nc1cc(OC)ccc1

InChI:

InChI=1/C15H18N6O4/c1-24-11-4-2-3-10(9-11)17-15-18-13(16)12(21(22)23)14(19-15)20-5-7-25-8-6-20/h2-4,9H,5-8H2,1H3,(H3,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.533 kcal/mol

Physical Properties
Molecular Weight: 346.347 g/mol	logS: -3.9127	SlogP: 1.5558	Reactive groups: 0

Topological Properties
Globularity: 0.0557752	Sterimol/B1: 2.71368	Sterimol/B2: 3.06839	Sterimol/B3: 4.23444
Sterimol/B4: 6.50351	Sterimol/L: 16.717

Surface and Volume Properties
Accessible surface: 577.777	Positive charged surface: 415.78	Negative charged surface: 161.997	Volume: 303.25
Hydrophobic surface: 374.946	Hydrophilic surface: 202.831

Pharmacophoric Properties
Hydrogen bond donors: 2	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.