MMsINC Database Search


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MMsINC code: MMs00781523

Type: Ionized
Formula: C₁₃H₂₁N₄O₃+

SMILES:

OCC[NH+]1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H20N4O3/c1-14-12-10-11(2-3-13(12)17(19)20)16-6-4-15(5-7-16)8-9-18/h2-3,10,14,18H,4-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.994 kcal/mol

Physical Properties
Molecular Weight: 281.336 g/mol	logS: -1.71878	SlogP: -0.6663	Reactive groups: 0

Topological Properties
Globularity: 0.0583452	Sterimol/B1: 2.22484	Sterimol/B2: 3.22624	Sterimol/B3: 3.69733
Sterimol/B4: 7.40625	Sterimol/L: 15.6157

Surface and Volume Properties
Accessible surface: 514.914	Positive charged surface: 395.523	Negative charged surface: 119.391	Volume: 271.25
Hydrophobic surface: 356.59	Hydrophilic surface: 158.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00781522
CHEMBRIDGE-ZINC04739192