MMsINC Database Search


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MMsINC code: MMs00482421

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=C(NCC(=O)N)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C11H15N3O2/c12-9(11(16)14-7-10(13)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H2,13,15)(H,14,16)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9358 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -1.53801	SlogP: -1.55893	Reactive groups: 0

Topological Properties
Globularity: 0.0686851	Sterimol/B1: 2.9599	Sterimol/B2: 3.1808	Sterimol/B3: 3.3181
Sterimol/B4: 4.95025	Sterimol/L: 15.0672

Surface and Volume Properties
Accessible surface: 460.677	Positive charged surface: 313.223	Negative charged surface: 147.453	Volume: 222.75
Hydrophobic surface: 249.924	Hydrophilic surface: 210.753

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

search links for this molecule:

Parent related molecule:

MMs00482420
BACHEM-ZINC01605281