MMsINC Database Search


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MMsINC code: MMs03639579

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

s1ccnc1-n1cccc1CNCc1ccccc1

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4643 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -2.67866	SlogP: 3.7564	Reactive groups: 0

Topological Properties
Globularity: 0.103081	Sterimol/B1: 2.097	Sterimol/B2: 4.49999	Sterimol/B3: 5.19325
Sterimol/B4: 5.55726	Sterimol/L: 13.2654

Surface and Volume Properties
Accessible surface: 504.854	Positive charged surface: 296.143	Negative charged surface: 208.711	Volume: 263.25
Hydrophobic surface: 439.638	Hydrophilic surface: 65.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03639580
PUBCHEM-ZINC06252201