MMsINC Database Search


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MMsINC code: MMs00545922

Type: Neutral
Formula: C₁₃H₁₈N₄O₃

SMILES:

O=C(Nc1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-])C

InChI:

InChI=1/C13H18N4O3/c1-10(18)14-12-9-11(3-4-13(12)17(19)20)16-7-5-15(2)6-8-16/h3-4,9H,5-8H2,1-2H3,(H,14,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.165 kcal/mol

Physical Properties
Molecular Weight: 278.312 g/mol	logS: -2.3587	SlogP: 1.305	Reactive groups: 0

Topological Properties
Globularity: 0.04149	Sterimol/B1: 2.37219	Sterimol/B2: 2.7849	Sterimol/B3: 3.54414
Sterimol/B4: 7.83222	Sterimol/L: 14.6407

Surface and Volume Properties
Accessible surface: 492.999	Positive charged surface: 341.523	Negative charged surface: 151.476	Volume: 255.625
Hydrophobic surface: 364.752	Hydrophilic surface: 128.247

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00545923
CHEMBLOCK-ZINC04187419