MMsINC Database Search


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MMsINC code: MMs03501219

Type: Ionized
Formula: C₁₂H₁₅N₃O₂

SMILES:

O=C([O-])C[n+]1c2c(n(CCC)c1N)cccc2

InChI:

InChI=1/C12H15N3O2/c1-2-7-14-9-5-3-4-6-10(9)15(12(14)13)8-11(16)17/h3-6,13H,2,7-8H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-34.0977 kcal/mol

Physical Properties
Molecular Weight: 233.271 g/mol	logS: -2.6761	SlogP: 0.2037	Reactive groups: 0

Topological Properties
Globularity: 0.0624737	Sterimol/B1: 2.68669	Sterimol/B2: 3.09379	Sterimol/B3: 4.99998
Sterimol/B4: 6.3014	Sterimol/L: 12.15

Surface and Volume Properties
Accessible surface: 438.467	Positive charged surface: 279.994	Negative charged surface: 158.474	Volume: 227
Hydrophobic surface: 276.221	Hydrophilic surface: 162.246

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

MMs03501218
PUBCHEM-ZINC06026329