MMsINC Database Search


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MMsINC code: MMs00636068

Type: Neutral
Formula: C₁₈H₁₅N₅OS

SMILES:

S(Cc1onc(n1)-c1ccccc1)c1nnc(n1-c1ccccc1)C

InChI:

InChI=1/C18H15N5OS/c1-13-20-21-18(23(13)15-10-6-3-7-11-15)25-12-16-19-17(22-24-16)14-8-4-2-5-9-14/h2-11H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6874 kcal/mol

Physical Properties
Molecular Weight: 349.418 g/mol	logS: -6.88343	SlogP: 4.18442	Reactive groups: 0

Topological Properties
Globularity: 0.0598377	Sterimol/B1: 2.99179	Sterimol/B2: 3.344	Sterimol/B3: 4.66599
Sterimol/B4: 7.46203	Sterimol/L: 17.6542

Surface and Volume Properties
Accessible surface: 614.802	Positive charged surface: 319.596	Negative charged surface: 295.205	Volume: 322.125
Hydrophobic surface: 488.51	Hydrophilic surface: 126.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.