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MMsINC code: MMs02324069

Type: Ionized
Formula: C₁₁H₁₆N₃O₂+

SMILES:

O=C(NNC(=O)C)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C11H15N3O2/c1-8(15)13-14-11(16)10(12)7-9-5-3-2-4-6-9/h2-6,10H,7,12H2,1H3,(H,13,15)(H,14,16)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6167 kcal/mol

Physical Properties
Molecular Weight: 222.268 g/mol	logS: -1.5513	SlogP: -0.99313	Reactive groups: 0

Topological Properties
Globularity: 0.0611006	Sterimol/B1: 2.90318	Sterimol/B2: 3.38188	Sterimol/B3: 3.59861
Sterimol/B4: 4.46478	Sterimol/L: 15.3674

Surface and Volume Properties
Accessible surface: 464.959	Positive charged surface: 293.115	Negative charged surface: 171.844	Volume: 222.25
Hydrophobic surface: 301.485	Hydrophilic surface: 163.474

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:

MMs02324068
NCID-ZINC01692301