MMsINC Database Search


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MMsINC code: MMs03639580

Type: Ionized
Formula: C₁₅H₁₆N₃S+

SMILES:

s1ccnc1-n1cccc1C[NH2+]Cc1ccccc1

InChI:

InChI=1/C15H15N3S/c1-2-5-13(6-3-1)11-16-12-14-7-4-9-18(14)15-17-8-10-19-15/h1-10,16H,11-12H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.598 kcal/mol

Physical Properties
Molecular Weight: 270.38 g/mol	logS: -2.65427	SlogP: 2.7302	Reactive groups: 0

Topological Properties
Globularity: 0.0882178	Sterimol/B1: 2.097	Sterimol/B2: 4.57788	Sterimol/B3: 5.01069
Sterimol/B4: 5.79374	Sterimol/L: 13.5318

Surface and Volume Properties
Accessible surface: 510.072	Positive charged surface: 306.238	Negative charged surface: 203.834	Volume: 269.25
Hydrophobic surface: 439.755	Hydrophilic surface: 70.317

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:

MMs03639579
PUBCHEM-ZINC06252201