MMsINC Database Search


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MMsINC code: MMs00760769

Type: Ionized
Formula: C₁₅H₁₉N₄O₂+

SMILES:

O=[N+]([O-])c1ccc(NCC[NH3+])cc1NCc1ccccc1

InChI:

InChI=1/C15H18N4O2/c16-8-9-17-13-6-7-15(19(20)21)14(10-13)18-11-12-4-2-1-3-5-12/h1-7,10,17-18H,8-9,11,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7838 kcal/mol

Physical Properties
Molecular Weight: 287.343 g/mol	logS: -3.2029	SlogP: 2.1271	Reactive groups: 0

Topological Properties
Globularity: 0.0420396	Sterimol/B1: 2.63605	Sterimol/B2: 3.62546	Sterimol/B3: 3.69126
Sterimol/B4: 7.23272	Sterimol/L: 17.6943

Surface and Volume Properties
Accessible surface: 560.249	Positive charged surface: 357.392	Negative charged surface: 202.857	Volume: 281.875
Hydrophobic surface: 382.359	Hydrophilic surface: 177.89

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

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Parent related molecule:

MMs00760768
CHEMBRIDGE-ZINC04046666