MMsINC Database Search


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MMsINC code: MMs03944467

Type: Neutral
Formula: C₈H₁₁N₄O₂+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c[n+](c12)C)C

InChI:

InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.22248 kcal/mol

Physical Properties
Molecular Weight: 195.202 g/mol	logS: -0.66394	SlogP: -0.1598	Reactive groups: 0

Topological Properties
Globularity: 0.036828	Sterimol/B1: 2.51293	Sterimol/B2: 2.51303	Sterimol/B3: 3.39891
Sterimol/B4: 5.90866	Sterimol/L: 10.375

Surface and Volume Properties
Accessible surface: 372.655	Positive charged surface: 329.481	Negative charged surface: 43.1742	Volume: 179.125
Hydrophobic surface: 220.516	Hydrophilic surface: 152.139

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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.