MMsINC Database Search


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MMsINC code: MMs02828649

Type: Neutral
Formula: C₁₃H₁₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(-[n+]3ccccc3)n(c12)C)C

InChI:

InChI=1/C13H14N5O2/c1-15-9-10(16(2)13(20)17(3)11(9)19)14-12(15)18-7-5-4-6-8-18/h4-8H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.2755 kcal/mol

Physical Properties
Molecular Weight: 272.288 g/mol	logS: -1.72541	SlogP: 0.6978	Reactive groups: 0

Topological Properties
Globularity: 0.0263897	Sterimol/B1: 2.08977	Sterimol/B2: 2.35989	Sterimol/B3: 3.07449
Sterimol/B4: 7.22227	Sterimol/L: 14.7012

Surface and Volume Properties
Accessible surface: 475.258	Positive charged surface: 363.579	Negative charged surface: 111.679	Volume: 248.375
Hydrophobic surface: 351.595	Hydrophilic surface: 123.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.