MMsINC Database Search


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MMsINC code: MMs03478756

Type: Ionized
Formula: C₁₁H₁₃N₃O₂

SMILES:

O=C([O-])CCn1c2c([n+](C)c1N)cccc2

InChI:

InChI=1/C11H13N3O2/c1-13-8-4-2-3-5-9(8)14(11(13)12)7-6-10(15)16/h2-5,12H,6-7H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-65.3043 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.02904	SlogP: -0.1864	Reactive groups: 0

Topological Properties
Globularity: 0.0768416	Sterimol/B1: 2.14608	Sterimol/B2: 3.10473	Sterimol/B3: 3.4287
Sterimol/B4: 7.64716	Sterimol/L: 12.1025

Surface and Volume Properties
Accessible surface: 404.226	Positive charged surface: 271.951	Negative charged surface: 132.274	Volume: 206
Hydrophobic surface: 247.92	Hydrophilic surface: 156.306

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

search links for this molecule:

Parent related molecule:

MMs03478755
PUBCHEM-ZINC05986515