MMsINC Database Search


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MMsINC code: MMs02257602

Type: Ionized
Formula: C₁₂H₁₈N₃O₂+

SMILES:

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

InChI:

InChI=1/C12H17N3O2/c1-14-12(17)10(15-11(16)8-13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3,(H,14,17)(H,15,16)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9803 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -1.43202	SlogP: -1.29823	Reactive groups: 0

Topological Properties
Globularity: 0.161863	Sterimol/B1: 2.31383	Sterimol/B2: 3.76911	Sterimol/B3: 3.77641
Sterimol/B4: 9.43077	Sterimol/L: 12.721

Surface and Volume Properties
Accessible surface: 497.557	Positive charged surface: 360.377	Negative charged surface: 137.179	Volume: 241.25
Hydrophobic surface: 335.634	Hydrophilic surface: 161.923

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:

MMs02257601
NCID-ZINC01605385