MMsINC Database Search


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MMsINC code: MMs01864537

Type: Neutral
Formula: C₁₆H₁₅N₅S

SMILES:

S(C\C=C\c1ccccc1)c1nnc(n1N)-c1cccnc1

InChI:

InChI=1/C16H15N5S/c17-21-15(14-9-4-10-18-12-14)19-20-16(21)22-11-5-8-13-6-2-1-3-7-13/h1-10,12H,11,17H2/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3983 kcal/mol

Physical Properties
Molecular Weight: 309.397 g/mol	logS: -5.28769	SlogP: 2.8594	Reactive groups: 0

Topological Properties
Globularity: 0.0203265	Sterimol/B1: 2.74534	Sterimol/B2: 3.49032	Sterimol/B3: 3.61044
Sterimol/B4: 4.07571	Sterimol/L: 20.3624

Surface and Volume Properties
Accessible surface: 574.11	Positive charged surface: 325.81	Negative charged surface: 248.3	Volume: 295.25
Hydrophobic surface: 414.82	Hydrophilic surface: 159.29

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.