MMsINC Database Search


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MMsINC code: MMs02502704

Type: Ionized
Formula: C₁₃H₁₉N₄O₂+

SMILES:

O1C(CN(C(=O)Nc2ccccc2)C1=N)C[NH+](C)C

InChI:

InChI=1/C13H18N4O2/c1-16(2)8-11-9-17(12(14)19-11)13(18)15-10-6-4-3-5-7-10/h3-7,11,14H,8-9H2,1-2H3,(H,15,18)/p+1/b14-12-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.85979 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -2.00943	SlogP: -0.00143	Reactive groups: 0

Topological Properties
Globularity: 0.0563639	Sterimol/B1: 1.307	Sterimol/B2: 2.60367	Sterimol/B3: 4.81645
Sterimol/B4: 6.51969	Sterimol/L: 16.5409

Surface and Volume Properties
Accessible surface: 506.581	Positive charged surface: 374.087	Negative charged surface: 132.495	Volume: 262.125
Hydrophobic surface: 357.463	Hydrophilic surface: 149.118

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:

MMs02502703
NCID-ZINC05822812