MMsINC Database Search


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MMsINC code: MMs00485236

Type: Ionized
Formula: C₈H₁₁N₄O₂+

SMILES:

O=C1NCC(=O)NC1Cc1[nH+]c[nH]c1

InChI:

InChI=1/C8H10N4O2/c13-7-3-10-8(14)6(12-7)1-5-2-9-4-11-5/h2,4,6H,1,3H2,(H,9,11)(H,10,14)(H,12,13)/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0325 kcal/mol

Physical Properties
Molecular Weight: 195.202 g/mol	logS: -0.64664	SlogP: -2.01413	Reactive groups: 0

Topological Properties
Globularity: 0.0935206	Sterimol/B1: 2.48251	Sterimol/B2: 3.34011	Sterimol/B3: 3.52323
Sterimol/B4: 5.47022	Sterimol/L: 11.6083

Surface and Volume Properties
Accessible surface: 377.123	Positive charged surface: 298.05	Negative charged surface: 79.0734	Volume: 175.625
Hydrophobic surface: 119.508	Hydrophilic surface: 257.615

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs00485235
BACHEM-ZINC04899714