MMsINC Database Search


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MMsINC code: MMs01415844

Type: Neutral
Formula: C₁₈H₁₅N₅OS

SMILES:

S(Cc1nc(oc1)-c1ccccc1)c1nnc(n1C)-c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3111 kcal/mol

Physical Properties
Molecular Weight: 349.418 g/mol	logS: -6.34906	SlogP: 4.45	Reactive groups: 0

Topological Properties
Globularity: 0.0478611	Sterimol/B1: 2.12453	Sterimol/B2: 4.08129	Sterimol/B3: 5.15675
Sterimol/B4: 5.75718	Sterimol/L: 20.2838

Surface and Volume Properties
Accessible surface: 607.254	Positive charged surface: 370.788	Negative charged surface: 236.466	Volume: 324.375
Hydrophobic surface: 489.167	Hydrophilic surface: 118.087

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.