MMsINC Database Search


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MMsINC code: MMs03903472

Type: Ionized
Formula: C₁₇H₁₆N₃O₃+

SMILES:

o1c(ccc1C[NH2+]Cc1cccnc1)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H15N3O3/c21-20(22)15-5-3-14(4-6-15)17-8-7-16(23-17)12-19-11-13-2-1-9-18-10-13/h1-10,19H,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0458 kcal/mol

Physical Properties
Molecular Weight: 310.333 g/mol	logS: -4.54773	SlogP: 3.0462	Reactive groups: 0

Topological Properties
Globularity: 0.0632235	Sterimol/B1: 2.50012	Sterimol/B2: 3.23135	Sterimol/B3: 3.5425
Sterimol/B4: 8.74808	Sterimol/L: 16.0124

Surface and Volume Properties
Accessible surface: 576.672	Positive charged surface: 337.752	Negative charged surface: 238.919	Volume: 295.875
Hydrophobic surface: 444.511	Hydrophilic surface: 132.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs03903471
PUBCHEM-ZINC06923163